6-methyl-1-[1-oxo-1-(piperidin-1-yl)propan-2-yl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 614387
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)C(C(=O)N1CCCCC1)C
• Canonical SMILES: O=C(C(n1c(C)cc(cc1=O)C(F)(F)F)C)N1CCCCC1
• InChI: InChI=1S/C15H19F3N2O2/c1-10-8-12(15(16,17)18)9-13(21)20(10)11(2)14(22)19-6-4-3-5-7-19/h8-9,11H,3-7H2,1-2H3
• InChIKey: JUGWZWCCSVQUKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.440891
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5879222
• LogD (pH = 7.4): 1.5879222
• Log P: 1.5879222
• 摩尔折射率: 78.3117 cm^3
• 极化性: 28.190474 Å^3
• 极化表面积: 40.62 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: 2.77
• LOG S: -3.87
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3