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

• ChemBase编号: 496112
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C25H31N3O3/c1-2-31-25-10-6-3-7-19(25)16-28-13-12-27(18-21(28)11-14-29)17-20-15-24(30)22-8-4-5-9-23(22)26-20/h3-10,15,21,29H,2,11-14,16-18H2,1H3,(H,26,30)
• InChIKey: IRTGNKBIRGWDNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.053605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.053662
• LogD (pH = 7.4): 2.6802979
• Log P: 3.050558
• 摩尔折射率: 122.6831 cm^3
• 极化性: 49.199875 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.4
• LOG S: -1.94
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6