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

• ChemBase编号: 411280
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C24H29N3O2/c1-18-6-2-3-7-19(18)15-27-12-11-26(17-21(27)10-13-28)16-20-14-24(29)22-8-4-5-9-23(22)25-20/h2-9,14,21,28H,10-13,15-17H2,1H3,(H,25,29)
• InChIKey: RGMIXGGFKWQJFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.200299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63803154
• LogD (pH = 7.4): 2.3894093
• Log P: 3.3648427
• 摩尔折射率: 116.5125 cm^3
• 极化性: 46.631134 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: 4.4
• LOG S: -2.18
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6