2-{1-[(4-ethoxyphenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 326461
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C25H31N3O2/c1-2-30-24-8-6-20(7-9-24)17-28-14-13-27(19-23(28)11-15-29)18-22-5-3-4-21-16-26-12-10-25(21)22/h3-10,12,16,23,29H,2,11,13-15,17-19H2,1H3
• InChIKey: MXOZGQXHQQEDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-ethoxybenzyl)-4-(5-isoquinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08566245
• LogD (pH = 7.4): 1.7083894
• Log P: 2.886801
• 摩尔折射率: 121.5964 cm^3
• 极化性: 48.625553 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -2.25
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6