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

• ChemBase编号: 314255
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1c(cc(c2c1cccc2)O)CN1CC(N(CCC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H31N3O2/c1-16(2)7-9-24-11-10-23(15-18(24)8-12-25)14-17-13-21(26)19-5-3-4-6-20(19)22-17/h3-6,13,16,18,25H,7-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: GCWLSYBWLWUHAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.063801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4204005
• LogD (pH = 7.4): 1.2079859
• Log P: 2.4339604
• 摩尔折射率: 105.2809 cm^3
• 极化性: 42.62138 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.25
• LOG S: -1.96
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6