1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 587866
• 分子式: C12H9F3N2O
• 平均质量: 254.2078696
• 单一同位素质量: 254.06669758
• SMILES: c1(c(=O)n(ccc1)Cc1ncccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)10-5-3-7-17(11(10)18)8-9-4-1-2-6-16-9/h1-7H,8H2
• InChIKey: IGTRGCIDBGUMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5715367
• LogD (pH = 7.4): 1.5885663
• Log P: 1.5887882
• 摩尔折射率: 60.1651 cm^3
• 极化性: 21.65167 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.31
• LOG S: -0.87
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3