N-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 460883
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(nc3c(c2)cc(cc3)OC)O)CC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-24-15-3-4-16-12(10-15)9-13(17(21)18-16)11-20-7-5-14(6-8-20)19-25(2,22)23/h3-4,9-10,14,19H,5-8,11H2,1-2H3,(H,18,21)
• InChIKey: RNSYZIKIKADDRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.7988405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8282682
• LogD (pH = 7.4): -0.05653366
• Log P: 0.7305814
• 摩尔折射率: 95.7062 cm^3
• 极化性: 39.06136 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.62
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4