2-[({3-[3-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]-6,8-dimethylquinolin-4-ol

• ChemBase编号: 861190
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c12c(nc(cc1O)CNCCCN1CC(CO)CCC1)c(cc(c2)C)C
• Canonical SMILES: OCC1CCCN(C1)CCCNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C21H31N3O2/c1-15-9-16(2)21-19(10-15)20(26)11-18(23-21)12-22-6-4-8-24-7-3-5-17(13-24)14-25/h9-11,17,22,25H,3-8,12-14H2,1-2H3,(H,23,26)
• InChIKey: MIOZOFNQMGJPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-[3-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[({3-[3-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• 别名: 2-[({3-[3-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.669528
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2321439
• LogD (pH = 7.4): 0.059190776
• Log P: 2.0849867
• 摩尔折射率: 106.0964 cm^3
• 极化性: 42.461166 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.09
• LOG S: -3.44
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7