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

• ChemBase编号: 668538
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C22H31N3O2/c26-13-10-19-16-24(11-12-25(19)18-6-2-1-3-7-18)15-17-14-22(27)20-8-4-5-9-21(20)23-17/h4-5,8-9,14,18-19,26H,1-3,6-7,10-13,15-16H2,(H,23,27)
• InChIKey: JQLZRTLLPDYNPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.097728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3636374
• LogD (pH = 7.4): 1.1238402
• Log P: 2.5791404
• 摩尔折射率: 107.8729 cm^3
• 极化性: 43.729534 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.11
• LOG S: -2.29
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5