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

• ChemBase编号: 408054
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(NC1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O3S/c1-12-3-4-16-15(9-12)17(21)10-14(18-16)11-20-7-5-13(6-8-20)19-24(2,22)23/h3-4,9-10,13,19H,5-8,11H2,1-2H3,(H,18,21)
• InChIKey: UVUGXKQHWDYCTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.221302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06355036
• LogD (pH = 7.4): 0.84525996
• Log P: 0.8886884
• 摩尔折射率: 93.4485 cm^3
• 极化性: 38.30052 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: 1.76
• LOG S: -2.24
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3