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

• ChemBase编号: 467004
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(C(CN(Cc2ccc(cc2)CC)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(cc1)CC
• InChI: InChI=1S/C24H34N2O3/c1-4-19-5-7-20(8-6-19)16-25-10-11-26(22(18-25)9-12-27)17-21-13-23(28-2)15-24(14-21)29-3/h5-8,13-15,22,27H,4,9-12,16-18H2,1-3H3
• InChIKey: ZSVXHYIGWXTMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(4-ethylbenzyl)-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): 0.9069981
• LogD (pH = 7.4): 2.6814635
• Log P: 3.5585077
• 摩尔折射率: 118.6599 cm^3
• 极化性: 46.246426 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: 4.81
• LOG S: -1.62
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6