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

• ChemBase编号: 745652
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc(c(cc2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H32N2O3/c1-18-6-4-5-7-20(18)16-25-12-11-24(17-21(25)10-13-26)15-19-8-9-22(27-2)23(14-19)28-3/h4-9,14,21,26H,10-13,15-17H2,1-3H3
• InChIKey: VHCXWULZPZTRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,4-dimethoxybenzyl)-1-(2-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): 0.18787658
• LogD (pH = 7.4): 1.9276035
• Log P: 3.113939
• 摩尔折射率: 114.0589 cm^3
• 极化性: 44.40464 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: 3.88
• LOG S: -0.9
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6