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

• ChemBase编号: 589529
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OC)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H32N2O3/c1-18-4-6-19(7-5-18)16-25-12-11-24(17-21(25)10-13-26)15-20-8-9-22(27-2)23(14-20)28-3/h4-9,14,21,26H,10-13,15-17H2,1-3H3
• InChIKey: DOYUVUFQTQNDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dimethoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-dimethoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,4-dimethoxybenzyl)-1-(4-methylbenzyl)-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): 0.37017223
• LogD (pH = 7.4): 2.1405108
• Log P: 3.113939
• 摩尔折射率: 114.0589 cm^3
• 极化性: 44.404377 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -1.32
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6