1-(3,3-dimethylbutanoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 430165
• Molecular Formular: C24H29FN2O2
• Molecular Mass: 396.4976632
• Monoisotopic Mass: 396.2213064
• SMILES: N1(C(=O)CC(C)(C)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CC(C)(C)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O2/c1-24(2,3)15-22(28)27-13-5-7-19(16-27)23(29)26-21-8-4-6-18(14-21)17-9-11-20(25)12-10-17/h4,6,8-12,14,19H,5,7,13,15-16H2,1-3H3,(H,26,29)
• InChIKey: LFKCVARIWBOARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-dimethylbutanoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(3,3-dimethylbutanoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3,3-dimethylbutanoyl)-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6024814
• LogD (pH = 7.4): 4.602482
• Log P: 4.602482
• Molar Refractivity: 114.3687 cm^3
• Polarizability: 44.696278 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.93
• LOG S: -6.61
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5