1-(cyclohexylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 572240
• 分子式: C13H16F3NO
• 平均质量: 259.2674496
• 单一同位素质量: 259.1183988
• SMILES: c1(c(=O)n(ccc1)CC1CCCCC1)C(F)(F)F
• Canonical SMILES: FC(c1cccn(c1=O)CC1CCCCC1)(F)F
• InChI: InChI=1S/C13H16F3NO/c14-13(15,16)11-7-4-8-17(12(11)18)9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2
• InChIKey: AHACTUUZVAUAKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1147988
• LogD (pH = 7.4): 3.1147988
• Log P: 3.1147988
• 摩尔折射率: 63.9766 cm^3
• 极化性: 23.230274 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.17
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 3