N-[2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide

• ChemBase ID: 848064
• Molecular Formular: C17H20F4N2O
• Molecular Mass: 344.3471128
• Monoisotopic Mass: 344.15117615
• SMILES: C(c1cc(CN2CC(=CCC2)CCNC(=O)C)c(cc1)F)(F)(F)F
• Canonical SMILES: CC(=O)NCCC1=CCCN(C1)Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H20F4N2O/c1-12(24)22-7-6-13-3-2-8-23(10-13)11-14-9-15(17(19,20)21)4-5-16(14)18/h3-5,9H,2,6-8,10-11H2,1H3,(H,22,24)
• InChIKey: VICPGCFRVSBFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5,6-dihydro-2H-pyridin-3-yl)ethyl]acetamide
• Synonyms: N-(2-{1-[2-fluoro-5-(trifluoromethyl)benzyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2731631
• LogD (pH = 7.4): 2.4553921
• Log P: 2.542761
• Molar Refractivity: 85.8084 cm^3
• Polarizability: 31.290062 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: 2.66
• LOG S: -3.98
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5