4-[(2-phenylphenyl)methyl]-N-propylpiperidine-4-carboxamide

• ChemBase ID: 62534
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: C1(C(=O)NCCC)(Cc2c(c3ccccc3)cccc2)CCNCC1
• Canonical SMILES: CCCNC(=O)C1(CCNCC1)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H28N2O/c1-2-14-24-21(25)22(12-15-23-16-13-22)17-19-10-6-7-11-20(19)18-8-4-3-5-9-18/h3-11,23H,2,12-17H2,1H3,(H,24,25)
• InChIKey: OUDCJECWXZDMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-phenylphenyl)methyl]-N-propylpiperidine-4-carboxamide
• IUPAC Traditional name: 4-[(2-phenylphenyl)methyl]-N-propylpiperidine-4-carboxamide
• Synonyms: 4-Biphenyl-2-ylmethyl-piperidine-4-carboxylic acid propylamide

Database IDs

• MDL Number: MFCD21606001
• PubChem SID: 162028273
• PubChem CID: 66509295

CALCULATED PROPERTIES

• Acid pKa: 16.189804
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7330598
• LogD (pH = 7.4): 1.3389721
• Log P: 3.9579084
• Molar Refractivity: 103.4 cm^3
• Polarizability: 41.79874 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false