8-chloro-2-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)methyl]quinolin-4-ol

• ChemBase编号: 772697
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c12nc(cc(c1cccc2Cl)O)CN(CC1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCC(CC1)CN(Cc1cc(O)c2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C19H26ClN3O2/c1-22(12-14-5-7-23(8-6-14)9-10-24)13-15-11-18(25)16-3-2-4-17(20)19(16)21-15/h2-4,11,14,24H,5-10,12-13H2,1H3,(H,21,25)
• InChIKey: GLJVCDXJLHWOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)methyl]quinolin-4-ol
• IUPAC传统名: 8-chloro-2-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)methyl]quinolin-4-ol
• 别名: 8-chloro-2-{[{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.45709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.047571
• LogD (pH = 7.4): 0.24888307
• Log P: 1.6174059
• 摩尔折射率: 101.3469 cm^3
• 极化性: 40.79092 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: 3.16
• LOG S: -3.54
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6