4-[(8-methoxyquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 670550
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c(OC)cccc3cc2)CC1)N(C)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-19(2)25(22,23)21-11-9-20(10-12-21)13-15-8-7-14-5-4-6-16(24-3)17(14)18-15/h4-8H,9-13H2,1-3H3
• InChIKey: RQPMWDYIBXNGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxyquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[(8-methoxyquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(8-methoxyquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3984436
• LogD (pH = 7.4): 0.5540554
• Log P: 0.55644834
• 摩尔折射率: 96.9534 cm^3
• 极化性: 39.98325 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -1.83
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3