2-{1-[(2-ethoxyphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 725324
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2ccc(SC)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C23H32N2O2S/c1-3-27-23-7-5-4-6-20(23)17-25-14-13-24(18-21(25)12-15-26)16-19-8-10-22(28-2)11-9-19/h4-11,21,26H,3,12-18H2,1-2H3
• InChIKey: WVROFGMJXDHWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[4-(methylthio)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.356695
• LogD (pH = 7.4): 3.109774
• Log P: 3.743214
• 摩尔折射率: 120.062 cm^3
• 极化性: 46.861687 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -1.65
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6