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

• ChemBase编号: 364863
• 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(Cc2cc(SC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cccc(c1)SC
• InChI: InChI=1S/C23H32N2O2S/c1-3-27-23-10-5-4-8-20(23)17-25-13-12-24(18-21(25)11-14-26)16-19-7-6-9-22(15-19)28-2/h4-10,15,21,26H,3,11-14,16-18H2,1-2H3
• InChIKey: KPWANDUGASRJNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[3-(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): 1.3252336
• LogD (pH = 7.4): 3.0832644
• Log P: 3.743214
• 摩尔折射率: 120.062 cm^3
• 极化性: 46.861855 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: -1.6
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6