4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 625871
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(S(=O)(=O)N)CC1
• Canonical SMILES: Cn1c(=O)c(CN2CCN(CC2)S(=O)(=O)N)cc2c1cccc2
• InChI: InChI=1S/C15H20N4O3S/c1-17-14-5-3-2-4-12(14)10-13(15(17)20)11-18-6-8-19(9-7-18)23(16,21)22/h2-5,10H,6-9,11H2,1H3,(H2,16,21,22)
• InChIKey: FDLFBYFEFJXBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[(1-methyl-2-oxoquinolin-3-yl)methyl]piperazine-1-sulfonamide
• 别名: 4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.347057
• LogD (pH = 7.4): -0.6265626
• Log P: -0.6022674
• 摩尔折射率: 88.9507 cm^3
• 极化性: 34.857708 Å^3
• 极化表面积: 86.95 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: 1
• Log P: -0.07
• LOG S: -2.9
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 2