6-methyl-1-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 498427
• 分子式: C15H15F3N2O
• 平均质量: 296.2876096
• 单一同位素质量: 296.11364777
• SMILES: c1(C(F)(F)F)cc(=O)n(c(c1)C)CCCc1cnccc1
• Canonical SMILES: Cc1cc(cc(=O)n1CCCc1cccnc1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O/c1-11-8-13(15(16,17)18)9-14(21)20(11)7-3-5-12-4-2-6-19-10-12/h2,4,6,8-10H,3,5,7H2,1H3
• InChIKey: MTVCAXQLJYLCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-(3-pyridin-3-ylpropyl)-4-(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): 2.1979744
• LogD (pH = 7.4): 2.2890985
• Log P: 2.2904296
• 摩尔折射率: 75.7873 cm^3
• 极化性: 27.087746 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.5
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 5