3-(4-methanesulfonylpiperazine-1-carbonyl)-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 454237
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H19N3O4S/c1-9-8-11(12(17)14-10(9)2)13(18)15-4-6-16(7-5-15)21(3,19)20/h8H,4-7H2,1-3H3,(H,14,17)
• InChIKey: PAZDGJHSBUTXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methanesulfonylpiperazine-1-carbonyl)-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(4-methanesulfonylpiperazine-1-carbonyl)-5,6-dimethyl-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[4-(methylsulfonyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7410003
• LogD (pH = 7.4): -1.7410948
• Log P: -1.7409987
• 摩尔折射率: 79.7586 cm^3
• 极化性: 30.566252 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.03
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 1