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

• ChemBase编号: 352139
• 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)OCC)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C24H34N2O3/c1-4-29-23-8-5-20(6-9-23)16-25-12-13-26(22(18-25)11-14-27)17-21-7-10-24(28-3)19(2)15-21/h5-10,15,22,27H,4,11-14,16-18H2,1-3H3
• InChIKey: ZYHMZRURIGFGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethoxyphenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-ethoxyphenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(4-ethoxybenzyl)-1-(4-methoxy-3-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): 0.80536294
• LogD (pH = 7.4): 2.5798662
• Log P: 3.470747
• 摩尔折射率: 118.8075 cm^3
• 极化性: 46.247753 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: 4.64
• LOG S: -1.92
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6