2-[(4-hydroxypiperidin-1-yl)methyl]-6,8-dimethylquinolin-4-ol

• ChemBase编号: 330174
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c12c(nc(cc1O)CN1CCC(CC1)O)c(cc(c2)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C17H22N2O2/c1-11-7-12(2)17-15(8-11)16(21)9-13(18-17)10-19-5-3-14(20)4-6-19/h7-9,14,20H,3-6,10H2,1-2H3,(H,18,21)
• InChIKey: OCBWDROXEVSCCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.539192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7101451
• LogD (pH = 7.4): 2.0545182
• Log P: 2.1951063
• 摩尔折射率: 83.7874 cm^3
• 极化性: 33.556255 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.04
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2