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

• ChemBase编号: 529459
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc(c(c(c2)OC)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H34N2O4/c1-18-7-5-6-8-20(18)16-26-11-10-25(17-21(26)9-12-27)15-19-13-22(28-2)24(30-4)23(14-19)29-3/h5-8,13-14,21,27H,9-12,15-17H2,1-4H3
• InChIKey: FJMWVTHKRMVVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(2-methylbenzyl)-4-(3,4,5-trimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06432837
• LogD (pH = 7.4): 1.8122607
• Log P: 2.9562676
• 摩尔折射率: 120.5221 cm^3
• 极化性: 46.914658 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -0.98
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6