2-{1-[(3-methoxyphenyl)methyl]-4-[(8-methoxyquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 505182
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(CN(Cc2nc3c(OC)cccc3cc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C25H31N3O3/c1-30-23-7-3-5-19(15-23)16-28-13-12-27(18-22(28)11-14-29)17-21-10-9-20-6-4-8-24(31-2)25(20)26-21/h3-10,15,22,29H,11-14,16-18H2,1-2H3
• InChIKey: LJQGUUGLWBLKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(8-methoxyquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(8-methoxyquinolin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-4-[(8-methoxy-2-quinolinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59456486
• LogD (pH = 7.4): 2.3176372
• Log P: 2.8396442
• 摩尔折射率: 122.4168 cm^3
• 极化性: 49.27904 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 3.88
• LOG S: -2.01
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6