2-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase编号: 598217
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c12c(c(cc(n1)CN(C1CCN(CC1)C)CCOC)O)c(ccc2C)C
• Canonical SMILES: COCCN(C1CCN(CC1)C)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C21H31N3O2/c1-15-5-6-16(2)21-20(15)19(25)13-17(22-21)14-24(11-12-26-4)18-7-9-23(3)10-8-18/h5-6,13,18H,7-12,14H2,1-4H3,(H,22,25)
• InChIKey: WCWLFIIKIPHUDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.421294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0304037
• LogD (pH = 7.4): 1.1629587
• Log P: 2.6298494
• 摩尔折射率: 106.5577 cm^3
• 极化性: 42.536247 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 2.91
• LOG S: -3.28
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6