4-[(2-phenylphenyl)methyl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 62539
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: C(=O)(C1(Cc2c(c3ccccc3)cccc2)CCNCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)C1(CCNCC1)Cc1ccccc1c1ccccc1)C
• InChI: InChI=1S/C22H28N2O/c1-17(2)24-21(25)22(12-14-23-15-13-22)16-19-10-6-7-11-20(19)18-8-4-3-5-9-18/h3-11,17,23H,12-16H2,1-2H3,(H,24,25)
• InChIKey: LOWFDFAQLWHADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-phenylphenyl)methyl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-isopropyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide
• Synonyms: 4-Biphenyl-2-ylmethyl-piperidine-4-carboxylic acid isopropylamide

Database IDs

• MDL Number: MFCD21606006
• PubChem SID: 162028278
• PubChem CID: 66509294

CALCULATED PROPERTIES

• Acid pKa: 16.089499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6271128
• LogD (pH = 7.4): 1.2330248
• Log P: 3.851961
• Molar Refractivity: 103.2948 cm^3
• Polarizability: 41.79874 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false