6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 634474
• 分子式: C14H18F3N3O2
• 平均质量: 317.3068296
• 单一同位素质量: 317.13511149
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)CC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O2/c1-10-7-11(14(15,16)17)8-12(21)20(10)9-13(22)19-5-3-18(2)4-6-19/h7-8H,3-6,9H2,1-2H3
• InChIKey: QJNAIDCDMVJOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.260263
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5097693
• LogD (pH = 7.4): -0.1345269
• Log P: 0.015911447
• 摩尔折射率: 77.7259 cm^3
• 极化性: 27.906025 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.63
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3