ethyl 1-(3-hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate

• ChemBase ID: 130428
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: O=C(OCC)C1(c2ccccc2)CCN(CCC(O)c2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCC(c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3
• InChIKey: IPOPQVVNCFQFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate
• IUPAC Traditional name: phenoperidine
• Synonyms: Phenoperidine

Database IDs

• CAS Number: 562-26-5
• PubChem SID: 162224707
• PubChem CID: 11226
• ATC CODE: N01AH04
• Chemspider ID: 10752
• KEGG ID: D02611
• Unique Ingredient Identifier: G9BH09J4JW
• Wikipedia Title: Phenoperidine

CALCULATED PROPERTIES

• Acid pKa: 14.443497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6413684
• LogD (pH = 7.4): 2.3679214
• Log P: 3.6098983
• Molar Refractivity: 107.9242 cm^3
• Polarizability: 42.36591 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Intravenous
• Excretion: Bile and Urine
• Metabolism: Liver
• Legal Status: Schedule I (US)