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

• ChemBase编号: 551609
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)OC)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C23H32N2O3/c1-27-22-10-6-9-20(23(22)28-2)17-24-14-15-25(21(18-24)12-16-26)13-11-19-7-4-3-5-8-19/h3-10,21,26H,11-18H2,1-2H3
• InChIKey: WCHFCYRNVANFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-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): 0.021189924
• LogD (pH = 7.4): 1.7743486
• Log P: 2.8891788
• 摩尔折射率: 113.7727 cm^3
• 极化性: 44.407745 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: 3.75
• LOG S: -1.76
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7