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

• ChemBase编号: 584145
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C23H33N3O2/c27-13-10-20-17-25(11-12-26(20)15-18-6-2-1-3-7-18)16-19-14-23(28)21-8-4-5-9-22(21)24-19/h4-5,8-9,14,18,20,27H,1-3,6-7,10-13,15-17H2,(H,24,28)
• InChIKey: UPYDZPNCHNWULR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.096571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.048654
• LogD (pH = 7.4): 1.4387927
• Log P: 2.8946092
• 摩尔折射率: 112.6037 cm^3
• 极化性: 45.5753 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: 4.82
• LOG S: -2.48
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6