2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 450827
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: C(c1c(CNC(=O)C(N2CCCC2)c2cnccc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)16-8-2-1-6-14(16)13-24-18(26)17(25-10-3-4-11-25)15-7-5-9-23-12-15/h1-2,5-9,12,17H,3-4,10-11,13H2,(H,24,26)
• InChIKey: BJCMWFZGYOXYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-pyridin-3-yl-2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.483625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1473918
• LogD (pH = 7.4): 2.6139915
• Log P: 2.8117623
• 摩尔折射率: 93.1199 cm^3
• 极化性: 34.920868 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.44
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6