2-[(3-methoxypiperidin-1-yl)methyl]-6,8-dimethylquinolin-4-ol

• ChemBase编号: 638920
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c12c(nc(cc1O)CN1CC(OC)CCC1)c(cc(c2)C)C
• Canonical SMILES: COC1CCCN(C1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H24N2O2/c1-12-7-13(2)18-16(8-12)17(21)9-14(19-18)10-20-6-4-5-15(11-20)22-3/h7-9,15H,4-6,10-11H2,1-3H3,(H,19,21)
• InChIKey: VFPYUFYRDYFNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxypiperidin-1-yl)methyl]-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[(3-methoxypiperidin-1-yl)methyl]-6,8-dimethylquinolin-4-ol
• 别名: 2-[(3-methoxypiperidin-1-yl)methyl]-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.540796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6308482
• LogD (pH = 7.4): 3.094928
• Log P: 3.2956357
• 摩尔折射率: 88.3178 cm^3
• 极化性: 35.476704 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.97
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3