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

• ChemBase编号: 462264
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H25N3O2S/c25-9-5-18-14-23(7-8-24(18)12-16-6-10-27-15-16)13-17-11-21(26)19-3-1-2-4-20(19)22-17/h1-4,6,10-11,15,18,25H,5,7-9,12-14H2,(H,22,26)
• InChIKey: ZRNUFCUCBFKMEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.076486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4054243
• LogD (pH = 7.4): 2.1077757
• Log P: 2.6318634
• 摩尔折射率: 108.5771 cm^3
• 极化性: 43.467052 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: 3.6
• LOG S: -2.01
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6