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

• ChemBase编号: 622097
• 分子式: C14H13F3N2O
• 平均质量: 282.2610296
• 单一同位素质量: 282.09799771
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O/c1-9-7-18-4-3-11(9)8-19-10(2)5-12(6-13(19)20)14(15,16)17/h3-7H,8H2,1-2H3
• InChIKey: YHANURUUOLWHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[(3-methylpyridin-4-yl)methyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[(3-methylpyridin-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-[(3-methylpyridin-4-yl)methyl]-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): 1.7952545
• LogD (pH = 7.4): 2.0652714
• Log P: 2.070621
• 摩尔折射率: 71.4725 cm^3
• 极化性: 25.2 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: 2.48
• LOG S: -2.08
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3