2-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 528772
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-15(2)12-23-9-8-22(14-17(23)7-10-24)13-16-11-20(25)18-5-3-4-6-19(18)21-16/h3-6,11,15,17,24H,7-10,12-14H2,1-2H3,(H,21,25)
• InChIKey: ZASXVPHAPWILJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 2-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]methyl}-4-quinolinol

理论计算性质

JChem

• LogD (pH = 5.5): -0.7649148
• LogD (pH = 7.4): 0.8793916
• Log P: 2.084915
• 摩尔折射率: 100.6029 cm^3
• 极化性: 40.775497 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
• Acid pKa: 10.060394
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 3.72
• LOG S: -1.45
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2