4-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 669292
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H24N4O4S/c1-5-19-12(2)6-7-13(15(19)21)14(20)17-8-10-18(11-9-17)24(22,23)16(3)4/h6-7H,5,8-11H2,1-4H3
• InChIKey: JYZQNZLIGMYFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-(1-ethyl-6-methyl-2-oxopyridine-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.41258
• LogD (pH = 7.4): -1.4125783
• Log P: -1.4125783
• 摩尔折射率: 93.69 cm^3
• 极化性: 35.751194 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.87
• LOG S: -1.51
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2