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

• ChemBase编号: 605778
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OCC)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C24H34N2O3/c1-3-29-24-17-21(9-10-23(24)28-2)18-25-14-15-26(22(19-25)12-16-27)13-11-20-7-5-4-6-8-20/h4-10,17,22,27H,3,11-16,18-19H2,1-2H3
• InChIKey: XNNWOOLMOFRIHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3025413
• LogD (pH = 7.4): 2.0374503
• Log P: 3.2459867
• 摩尔折射率: 118.5213 cm^3
• 极化性: 46.251766 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -1.89
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7