2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 343032
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(CC1)CCc1ccccc1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)CCc1ccccc1
• InChI: InChI=1S/C23H32N2O3/c1-27-22-14-20(15-23(16-22)28-2)17-25-12-11-24(18-21(25)9-13-26)10-8-19-6-4-3-5-7-19/h3-7,14-16,21,26H,8-13,17-18H2,1-2H3
• InChIKey: ANSQCCOWMWJIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(2-phenylethyl)-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): 0.016890297
• LogD (pH = 7.4): 1.7693398
• Log P: 2.8891788
• 摩尔折射率: 113.7727 cm^3
• 极化性: 44.40599 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: 4.04
• LOG S: -1.97
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7