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

• ChemBase编号: 325933
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: N1(C(CN(Cc2cc(SC)ccc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccc(c1)SC
• InChI: InChI=1S/C23H32N2O2S/c1-18-13-20(7-8-23(18)27-2)16-25-11-10-24(17-21(25)9-12-26)15-19-5-4-6-22(14-19)28-3/h4-8,13-14,21,26H,9-12,15-17H2,1-3H3
• InChIKey: LRRUWWLUROCTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-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): 1.2739369
• LogD (pH = 7.4): 3.048573
• Log P: 3.8998272
• 摩尔折射率: 120.3546 cm^3
• 极化性: 46.783607 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: -2.19
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6