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

• ChemBase编号: 697577
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(C(CN(Cc2cc(cc(c2)OC)OC)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C24H34N2O4/c1-18-11-19(5-6-24(18)30-4)16-26-9-8-25(17-21(26)7-10-27)15-20-12-22(28-2)14-23(13-20)29-3/h5-6,11-14,21,27H,7-10,15-17H2,1-4H3
• InChIKey: VZTBIYLJWIMUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethoxyphenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-dimethoxyphenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-dimethoxybenzyl)-1-(4-methoxy-3-methylbenzyl)-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): 0.42463136
• LogD (pH = 7.4): 2.1951778
• Log P: 2.9562676
• 摩尔折射率: 120.5221 cm^3
• 极化性: 46.91163 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: 4.2
• LOG S: -1.41
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6