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

• ChemBase编号: 338346
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c12c(c(cc(n1)CN1CCC(CC1)COC)O)c(ccc2C)C
• Canonical SMILES: COCC1CCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H26N2O2/c1-13-4-5-14(2)19-18(13)17(22)10-16(20-19)11-21-8-6-15(7-9-21)12-23-3/h4-5,10,15H,6-9,11-12H2,1-3H3,(H,20,22)
• InChIKey: YEQMTGIFJMBFQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.369048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.323848
• LogD (pH = 7.4): 2.9481914
• Log P: 3.2988334
• 摩尔折射率: 93.3566 cm^3
• 极化性: 37.32277 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.36
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4