2-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 751126
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c12c(nc(cc1O)CN(CC1CCN(CC1)CCO)C)ccc(c2)C
• Canonical SMILES: OCCN1CCC(CC1)CN(Cc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-3-4-19-18(11-15)20(25)12-17(21-19)14-22(2)13-16-5-7-23(8-6-16)9-10-24/h3-4,11-12,16,24H,5-10,13-14H2,1-2H3,(H,21,25)
• InChIKey: JWDOXULRTUHHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)methyl]-6-methylquinolin-4-ol
• 别名: 2-{[{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.722634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6248624
• LogD (pH = 7.4): -0.2542362
• Log P: 1.6941463
• 摩尔折射率: 101.5833 cm^3
• 极化性: 40.694653 Å^3
• 极化表面积: 59.83 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: 2
• Log P: 3.27
• LOG S: -3.49
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6