N-(2-fluorophenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 376301
• Molecular Formular: C20H18F4N2O2
• Molecular Mass: 394.3627328
• Monoisotopic Mass: 394.13044071
• SMILES: C(=O)(N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)Nc1c(F)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)Nc1ccccc1F
• InChI: InChI=1S/C20H18F4N2O2/c21-16-8-1-2-9-17(16)25-19(28)26-10-4-6-14(12-26)18(27)13-5-3-7-15(11-13)20(22,23)24/h1-3,5,7-9,11,14H,4,6,10,12H2,(H,25,28)
• InChIKey: PGZXIUZHHXSDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• Synonyms: N-(2-fluorophenyl)-3-[3-(trifluoromethyl)benzoyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.426091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.32857
• LogD (pH = 7.4): 4.3285313
• Log P: 4.3285704
• Molar Refractivity: 97.6262 cm^3
• Polarizability: 35.30302 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.01
• LOG S: -6.4
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3