2-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase编号: 569564
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c12c(c(cc(n1)CN1CCN(CCS(=O)(=O)C)CC1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CN1CCN(CC1)CCS(=O)(=O)C)cc2O)C
• InChI: InChI=1S/C19H27N3O3S/c1-14-4-5-15(2)19-18(14)17(23)12-16(20-19)13-22-8-6-21(7-9-22)10-11-26(3,24)25/h4-5,12H,6-11,13H2,1-3H3,(H,20,23)
• InChIKey: UCKDLACOOHOIFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.354958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8471352
• LogD (pH = 7.4): 1.389049
• Log P: 1.4038587
• 摩尔折射率: 104.1806 cm^3
• 极化性: 42.299717 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.97
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5