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

• ChemBase编号: 734570
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OCC)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C25H36N2O3/c1-3-30-25-18-22(11-12-24(25)29-2)19-26-15-16-27(23(20-26)13-17-28)14-7-10-21-8-5-4-6-9-21/h4-6,8-9,11-12,18,23,28H,3,7,10,13-17,19-20H2,1-2H3
• InChIKey: ADXLVOTUAZNDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-ethoxy-4-methoxybenzyl)-1-(3-phenylpropyl)-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): 0.61843574
• LogD (pH = 7.4): 2.3025944
• Log P: 3.6905553
• 摩尔折射率: 123.1223 cm^3
• 极化性: 48.097153 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -2.35
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8