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

• ChemBase编号: 475587
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H27N3O2/c1-14(2)22-9-8-21(13-16(22)7-10-23)12-15-11-19(24)17-5-3-4-6-18(17)20-15/h3-6,11,14,16,23H,7-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: QUWVFYCUEVCTDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.017249
• LogD (pH = 7.4): 0.723032
• Log P: 1.7268807
• 摩尔折射率: 96.0261 cm^3
• 极化性: 38.929714 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: 3.1
• LOG S: -1.12
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4