N-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 823874
• 分子式: C16H20ClN3O3S
• 平均质量: 369.8663
• 单一同位素质量: 369.0913902
• SMILES: S(=O)(=O)(NC1CCN(Cc2nc3c(c(c2)O)cccc3Cl)CC1)C
• Canonical SMILES: Clc1cccc2c1nc(CN1CCC(CC1)NS(=O)(=O)C)cc2O
• InChI: InChI=1S/C16H20ClN3O3S/c1-24(22,23)19-11-5-7-20(8-6-11)10-12-9-15(21)13-3-2-4-14(17)16(13)18-12/h2-4,9,11,19H,5-8,10H2,1H3,(H,18,21)
• InChIKey: JHZLNPYVVGMXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.891183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4808048
• LogD (pH = 7.4): 0.96556205
• Log P: 0.9793117
• 摩尔折射率: 93.2121 cm^3
• 极化性: 38.443115 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 1.65
• LOG S: -2.3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3