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

• ChemBase编号: 830787
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: N1(C(CN(Cc2ccc(SC)cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C23H32N2O2S/c1-18-14-20(6-9-23(18)27-2)16-25-12-11-24(17-21(25)10-13-26)15-19-4-7-22(28-3)8-5-19/h4-9,14,21,26H,10-13,15-17H2,1-3H3
• InChIKey: IDSPXTPRHQLSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-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): 1.2921253
• LogD (pH = 7.4): 3.0664217
• Log P: 3.8998272
• 摩尔折射率: 120.3546 cm^3
• 极化性: 46.78344 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -2.23
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6