1-ethyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-2-carboxamide

• ChemBase ID: 356679
• Molecular Formular: C16H20F4N2O
• Molecular Mass: 332.3364128
• Monoisotopic Mass: 332.15117615
• SMILES: C(c1cc(c(cc1)F)CNC(=O)C1N(CC)CCCC1)(F)(F)F
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O/c1-2-22-8-4-3-5-14(22)15(23)21-10-11-9-12(16(18,19)20)6-7-13(11)17/h6-7,9,14H,2-5,8,10H2,1H3,(H,21,23)
• InChIKey: UPXZHGRYVMVADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-2-carboxamide
• IUPAC Traditional name: 1-ethyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-2-carboxamide
• Synonyms: 1-ethyl-N-[2-fluoro-5-(trifluoromethyl)benzyl]piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.079037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96337247
• LogD (pH = 7.4): 2.6960468
• Log P: 3.2490401
• Molar Refractivity: 80.2302 cm^3
• Polarizability: 29.73026 Å^3
• Polar Surface Area: 32.34 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: 2.74
• LOG S: -3.96
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5