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

• ChemBase ID: 701506
• Molecular Formular: C27H27FN2O2
• Molecular Mass: 430.5138832
• Monoisotopic Mass: 430.20565633
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C27H27FN2O2/c1-18-8-6-9-19(2)25(18)29-27(32)30-15-7-12-22(17-30)26(31)21-13-14-23(24(28)16-21)20-10-4-3-5-11-20/h3-6,8-11,13-14,16,22H,7,12,15,17H2,1-2H3,(H,29,32)
• InChIKey: YCZOTNUNNHVDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• Synonyms: N-(2,6-dimethylphenyl)-3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.798374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.12479
• LogD (pH = 7.4): 6.1247897
• Log P: 6.12479
• Molar Refractivity: 126.8711 cm^3
• Polarizability: 48.60672 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: 4.98
• LOG S: -7.38
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4