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

• ChemBase编号: 412030
• 分子式: C17H22F4N2O
• 平均质量: 346.3629928
• 单一同位素质量: 346.16682621
• SMILES: c1(C(F)(F)F)c(cc(CN2C(CCNC(=O)C)CCCC2)cc1)F
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C17H22F4N2O/c1-12(24)22-8-7-14-4-2-3-9-23(14)11-13-5-6-15(16(18)10-13)17(19,20)21/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,22,24)
• InChIKey: OSLFQEONVFOFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-(2-{1-[3-fluoro-4-(trifluoromethyl)benzyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.0874405
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.30313665
• LogD (pH = 7.4): 2.077204
• Log P: 2.9271488
• 摩尔折射率: 84.862 cm^3
• 极化性: 31.542562 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6