N-[4-(3-methylphenyl)phenyl]-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine-4-carboxamide

• ChemBase ID: 590023
• Molecular Formular: C29H30N2O2
• Molecular Mass: 438.5607
• Monoisotopic Mass: 438.23072821
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C29H30N2O2/c1-20-6-5-9-24(18-20)21-10-12-25(13-11-21)30-28(32)23-14-16-31(17-15-23)29(33)27-19-26(27)22-7-3-2-4-8-22/h2-13,18,23,26-27H,14-17,19H2,1H3,(H,30,32)/t26-,27+/m0/s1
• InChIKey: BQMUHOXYGUYLBA-RRPNLBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methylphenyl)phenyl]-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(3-methylphenyl)phenyl]-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine-4-carboxamide
• Synonyms: N-(3'-methyl-4-biphenylyl)-1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2857423
• LogD (pH = 7.4): 5.2857423
• Log P: 5.2857423
• Molar Refractivity: 133.1387 cm^3
• Polarizability: 52.056446 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.12
• LOG S: -7.67
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5