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

• ChemBase编号: 598147
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: C(Oc1cc(CNC(=O)C(N2CCCC2)c2cnccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)27-16-7-3-5-14(11-16)12-24-18(26)17(25-9-1-2-10-25)15-6-4-8-23-13-15/h3-8,11,13,17H,1-2,9-10,12H2,(H,24,26)
• InChIKey: NTWKTMUNALRBOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.374986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6490152
• LogD (pH = 7.4): 3.1468978
• Log P: 3.3650253
• 摩尔折射率: 90.2165 cm^3
• 极化性: 35.669 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.89
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7