2-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase编号: 674256
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c12c(nc(cc1O)CN1CCC(CN(C)C)(O)CCC1)c(cc(c2)C)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1cc(O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C21H31N3O2/c1-15-10-16(2)20-18(11-15)19(25)12-17(22-20)13-24-8-5-6-21(26,7-9-24)14-23(3)4/h10-12,26H,5-9,13-14H2,1-4H3,(H,22,25)
• InChIKey: PIVAAERTXBHXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)-6,8-dimethylquinolin-4-ol
• 别名: 2-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.986499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8481143
• LogD (pH = 7.4): 0.21879886
• Log P: 2.1652977
• 摩尔折射率: 106.3407 cm^3
• 极化性: 42.46114 Å^3
• 极化表面积: 59.83 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: 2.48
• LOG S: -2.92
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4