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

• ChemBase编号: 364697
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c12c(c(cc(n1)CNCC1CN(CCC1)CCO)O)c(ccc2C)C
• Canonical SMILES: OCCN1CCCC(C1)CNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C20H29N3O2/c1-14-5-6-15(2)20-19(14)18(25)10-17(22-20)12-21-11-16-4-3-7-23(13-16)8-9-24/h5-6,10,16,21,24H,3-4,7-9,11-13H2,1-2H3,(H,22,25)
• InChIKey: GOWGCWKDISZAIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.89609
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.493719
• LogD (pH = 7.4): 0.23197392
• Log P: 1.7963747
• 摩尔折射率: 101.231 cm^3
• 极化性: 40.61568 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.23
• LOG S: -3.46
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6