1-(1-benzylpiperidin-4-yl)-6-oxo-2-phenylpiperidine-3-carboxylic acid

• ChemBase ID: 43643
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccccc1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1ccccc1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c27-22-12-11-21(24(28)29)23(19-9-5-2-6-10-19)26(22)20-13-15-25(16-14-20)17-18-7-3-1-4-8-18/h1-10,20-21,23H,11-17H2,(H,28,29)
• InChIKey: VCJFXNVVJSJGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
• Synonyms: 1-(1-Benzyl-4-piperidinyl)-2-phenyl-6-oxo-3-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD09027092
• PubChem SID: 162048406
• PubChem CID: 18526262

CALCULATED PROPERTIES

• Acid pKa: 4.1521482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26602083
• LogD (pH = 7.4): 0.25437096
• Log P: 0.27598786
• Molar Refractivity: 112.188 cm^3
• Polarizability: 43.803864 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214-216°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%