4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 822719
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1)N
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S/c1-11-2-3-14-13(8-11)15(20)9-12(17-14)10-18-4-6-19(7-5-18)23(16,21)22/h2-3,8-9H,4-7,10H2,1H3,(H,17,20)(H2,16,21,22)
• InChIKey: WRHAQDYDNRDVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazine-1-sulfonamide
• 别名: 4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.213945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38186434
• LogD (pH = 7.4): 0.47460103
• Log P: 0.47662354
• 摩尔折射率: 87.7189 cm^3
• 极化性: 36.146935 Å^3
• 极化表面积: 99.76 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: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -0.97
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 2