1-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 570155
• 分子式: C15H19F3N2O4S
• 平均质量: 380.3825696
• 单一同位素质量: 380.10176276
• SMILES: c1(c(=O)n(CC(=O)N2CC(CS(=O)(=O)C)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O4S/c1-25(23,24)10-11-4-2-6-19(8-11)13(21)9-20-7-3-5-12(14(20)22)15(16,17)18/h3,5,7,11H,2,4,6,8-10H2,1H3
• InChIKey: XJPLJJBODRCLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-(2-{3-[(methylsulfonyl)methyl]piperidin-1-yl}-2-oxoethyl)-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.291616
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69108003
• LogD (pH = 7.4): -0.69108003
• Log P: -0.69108003
• 摩尔折射率: 86.564 cm^3
• 极化性: 32.543247 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.39
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 5