2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 316848
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)OC)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H32N2O3/c1-27-22-8-9-23(28-2)20(16-22)17-24-13-14-25(21(18-24)11-15-26)12-10-19-6-4-3-5-7-19/h3-9,16,21,26H,10-15,17-18H2,1-2H3
• InChIKey: XBKMPEYOPWNMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,5-dimethoxybenzyl)-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): 0.030513003
• LogD (pH = 7.4): 1.7854545
• Log P: 2.8891788
• 摩尔折射率: 113.7727 cm^3
• 极化性: 44.405247 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -1.92
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7