1-cyclopropyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 507947
• Molecular Formular: C17H18F4N2O2
• Molecular Mass: 358.3306328
• Monoisotopic Mass: 358.13044071
• SMILES: N1(CC(C(=O)NCc2cc(C(F)(F)F)ccc2F)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H18F4N2O2/c18-14-5-2-12(17(19,20)21)7-11(14)8-22-16(25)10-1-6-15(24)23(9-10)13-3-4-13/h2,5,7,10,13H,1,3-4,6,8-9H2,(H,22,25)
• InChIKey: VWVFEVCOBKJLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-[2-fluoro-5-(trifluoromethyl)benzyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0946088
• LogD (pH = 7.4): 2.0946083
• Log P: 2.094609
• Molar Refractivity: 82.5743 cm^3
• Polarizability: 30.667637 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: 2.25
• LOG S: -3.73
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4