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

• ChemBase编号: 348564
• 分子式: C21H27FN2OS
• 平均质量: 374.5152832
• 单一同位素质量: 374.18281271
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2ccc(SC)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H27FN2OS/c1-26-20-8-6-17(7-9-20)14-23-11-12-24(19(16-23)10-13-25)15-18-4-2-3-5-21(18)22/h2-9,19,25H,10-16H2,1H3
• InChIKey: REGPRCAUHNQXCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4558058
• LogD (pH = 7.4): 3.1752443
• Log P: 3.6867793
• 摩尔折射率: 109.0666 cm^3
• 极化性: 42.12851 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -1.74
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6