N-[2-(1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase ID: 833673
• Molecular Formular: C17H22F4N2O
• Molecular Mass: 346.3629928
• Monoisotopic Mass: 346.16682621
• SMILES: c1(C(F)(F)F)c(ccc(c1)CN1C(CCNC(=O)C)CCCC1)F
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H22F4N2O/c1-12(24)22-8-7-14-4-2-3-9-23(14)11-13-5-6-16(18)15(10-13)17(19,20)21/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,22,24)
• InChIKey: YIYYGZCSNMHTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• Synonyms: N-(2-{1-[4-fluoro-3-(trifluoromethyl)benzyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9997379
• LogD (pH = 7.4): 2.6089408
• Log P: 2.9271488
• Molar Refractivity: 84.862 cm^3
• Polarizability: 31.542578 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.39
• LOG S: -3.77
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6