N-[2-(1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase ID: 678715
• Molecular Formular: C17H22F4N2O
• Molecular Mass: 346.3629928
• Monoisotopic Mass: 346.16682621
• SMILES: C(c1c(CN2C(CCNC(=O)C)CCCC2)cc(cc1)F)(F)(F)F
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C17H22F4N2O/c1-12(24)22-8-7-15-4-2-3-9-23(15)11-13-10-14(18)5-6-16(13)17(19,20)21/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,22,24)
• InChIKey: ZXKNXPDIRSLLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• Synonyms: N-(2-{1-[5-fluoro-2-(trifluoromethyl)benzyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.706173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8708337
• LogD (pH = 7.4): 2.5340354
• Log P: 2.9271488
• Molar Refractivity: 84.862 cm^3
• Polarizability: 31.54298 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: 2.48
• LOG S: -3.84
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6