2-({[(1-methanesulfonylpiperidin-3-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase编号: 381469
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CC(CNCc2nc3c(c(c2)O)c(ccc3C)C)CCC1)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCC1CCCN(C1)S(=O)(=O)C)cc2O)C
• InChI: InChI=1S/C19H27N3O3S/c1-13-6-7-14(2)19-18(13)17(23)9-16(21-19)11-20-10-15-5-4-8-22(12-15)26(3,24)25/h6-7,9,15,20H,4-5,8,10-12H2,1-3H3,(H,21,23)
• InChIKey: VWWQZPNFALLOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-methanesulfonylpiperidin-3-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[(1-methanesulfonylpiperidin-3-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• 别名: 5,8-dimethyl-2-[({[1-(methylsulfonyl)piperidin-3-yl]methyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.363327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0291245
• LogD (pH = 7.4): 0.6563926
• Log P: 1.6170547
• 摩尔折射率: 102.8109 cm^3
• 极化性: 41.907112 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.51
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4