ethyl 1-benzyl-4-phenylpiperidine-4-carboxylate

• ChemBase ID: 289666
• Molecular Formular: C21H25NO2
• Molecular Mass: 323.4287
• Monoisotopic Mass: 323.18852905
• SMILES: O=C(C1(c2ccccc2)CCN(Cc2ccccc2)CC1)OCC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO2/c1-2-24-20(23)21(19-11-7-4-8-12-19)13-15-22(16-14-21)17-18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3
• InChIKey: DLCANSQBMBAXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-4-phenylpiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-4-phenylpiperidine-4-carboxylate
• Synonyms: Ethyl 1-benzyl-4-phenylpiperidine-4-carboxylate

Database IDs

• CAS Number: 59084-08-1
• PubChem SID: 180675197
• PubChem CID: 418389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3069851
• LogD (pH = 7.4): 3.0586603
• Log P: 4.1802735
• Molar Refractivity: 97.0963 cm^3
• Polarizability: 38.08296 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%