4-[({[2-(3-hydroxypiperidin-1-yl)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 692410
• 分子式: C25H32N4O6S
• 平均质量: 516.60978
• 单一同位素质量: 516.20425576
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)N1CC(O)CCC1)N
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1ccc(cc1)S(=O)(=O)N)c(n2)N1CCCC(C1)O
• InChI: InChI=1S/C25H32N4O6S/c1-33-22-12-21-20(23(34-2)24(22)35-3)11-17(25(28-21)29-10-4-5-18(30)15-29)14-27-13-16-6-8-19(9-7-16)36(26,31)32/h6-9,11-12,18,27,30H,4-5,10,13-15H2,1-3H3,(H2,26,31,32)
• InChIKey: JIGLFTZLIFTKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[2-(3-hydroxypiperidin-1-yl)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[({[2-(3-hydroxypiperidin-1-yl)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)methyl]benzenesulfonamide
• 别名: 4-[({[2-(3-hydroxy-1-piperidinyl)-5,6,7-trimethoxy-3-quinolinyl]methyl}amino)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.22214
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.7548539
• LogD (pH = 7.4): 1.1301467
• Log P: 1.9335781
• 摩尔折射率: 137.633 cm^3
• 极化性: 54.808613 Å^3
• 极化表面积: 136.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.91
• 极化表面积: 136.24 Å^2
• 可自由旋转的化学键: 6