N-(2,6-dimethylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase ID: 861574
• Molecular Formular: C27H28N2O2
• Molecular Mass: 412.52342
• Monoisotopic Mass: 412.21507815
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Nc1c(C)cccc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H28N2O2/c1-19-8-6-9-20(2)25(19)28-27(31)29-17-7-12-24(18-29)26(30)23-15-13-22(14-16-23)21-10-4-3-5-11-21/h3-6,8-11,13-16,24H,7,12,17-18H2,1-2H3,(H,28,31)
• InChIKey: LHUPXNWSVOHVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• Synonyms: 3-(4-biphenylylcarbonyl)-N-(2,6-dimethylphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.798911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.982088
• LogD (pH = 7.4): 5.982088
• Log P: 5.982088
• Molar Refractivity: 126.6547 cm^3
• Polarizability: 49.006184 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.76
• LOG S: -6.97
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4