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

• ChemBase编号: 443919
• 分子式: C21H26F2N2OS
• 平均质量: 392.5057464
• 单一同位素质量: 392.1733909
• SMILES: N1(C(CN(Cc2cc(SC)ccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccc(c1)SC
• InChI: InChI=1S/C21H26F2N2OS/c1-27-19-4-2-3-16(11-19)13-24-8-9-25(18(15-24)7-10-26)14-17-5-6-20(22)21(23)12-17/h2-6,11-12,18,26H,7-10,13-15H2,1H3
• InChIKey: DMKFDILIAYEBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[3-(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): 1.6152346
• LogD (pH = 7.4): 3.330062
• Log P: 3.8294811
• 摩尔折射率: 109.283 cm^3
• 极化性: 41.78011 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: 4.55
• LOG S: -2.34
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6