1-benzyl-6-oxo-2-phenylpiperidine-3-carboxylic acid

• ChemBase ID: 261201
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C19H19NO3/c21-17-12-11-16(19(22)23)18(15-9-5-2-6-10-15)20(17)13-14-7-3-1-4-8-14/h1-10,16,18H,11-13H2,(H,22,23)
• InChIKey: OKFLMULEFDZLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
• Synonyms: 1-benzyl-6-oxo-2-phenylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07377824
• PubChem SID: 164317111
• PubChem CID: 13772099

CALCULATED PROPERTIES

• Acid pKa: 4.4411902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8822924
• LogD (pH = 7.4): 0.12008694
• Log P: 2.9760008
• Molar Refractivity: 86.7369 cm^3
• Polarizability: 33.79608 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.652

Product Information

• Purity: 95%