1-(2-ethylbutanoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 495610
• Molecular Formular: C24H29FN2O2
• Molecular Mass: 396.4976632
• Monoisotopic Mass: 396.2213064
• SMILES: N1(C(=O)C(CC)CC)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F)CC
• InChI: InChI=1S/C24H29FN2O2/c1-3-17(4-2)24(29)27-14-6-8-20(16-27)23(28)26-22-9-5-7-19(15-22)18-10-12-21(25)13-11-18/h5,7,9-13,15,17,20H,3-4,6,8,14,16H2,1-2H3,(H,26,28)
• InChIKey: WZBUWXKLSOTBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylbutanoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-ethylbutanoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2-ethylbutanoyl)-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0029697
• LogD (pH = 7.4): 5.00297
• Log P: 5.0029707
• Molar Refractivity: 114.5205 cm^3
• Polarizability: 44.696278 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.97
• LOG S: -5.84
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4