ChemFOnt: Showing chemical card for 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester (CFc000223950)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:01 UTC

Chemfont ID

CFc000223950

Molecule Identification

Common Name

1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester

Definition

1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester, also known as 1-(benzhydryloxyethyl)piperidino-4-ethylacetate, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetate ethyl ester	Generator
1-(Benzhydryloxyethyl)piperidino-4-ethylacetate	HMDB

Chemical Formula

C₂₄H₃₁NO₃

Average Molecular Weight

381.516

Monoisotopic Molecular Weight

381.230393862

IUPAC Name

ethyl 2-{1-[2-(diphenylmethoxy)ethyl]piperidin-4-yl}acetate

Traditional Name

ethyl {1-[2-(diphenylmethoxy)ethyl]piperidin-4-yl}acetate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1

InChI Identifier

InChI=1S/C24H31NO3/c1-2-27-23(26)19-20-13-15-25(16-14-20)17-18-28-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,24H,2,13-19H2,1H3

InChI Key

LRPAEWGHKZNZQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzylether
Piperidine
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.59	ALOGPS
logP	4.42	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	112.4 m³·mol⁻¹	ChemAxon
Polarizability	43.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0244414

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

169251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

195140

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester (CFc000223950)

MOL for CFc000223950 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

3D MOL for CFc000223950 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

3D SDF for CFc000223950 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

3D-SDF for CFc000223950 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

PDB for CFc000223950 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

3D PDB for CFc000223950 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

SMILES for CFc000223950 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

INCHI for CFc000223950 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

Structure for CFc000223950 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

3D Structure for CFc000223950 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)