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

• ChemBase编号: 733254
• 分子式: C20H23F3N2O
• 平均质量: 364.4046296
• 单一同位素质量: 364.17624803
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)F)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H23F3N2O/c21-17-4-1-15(2-5-17)12-25-9-8-24(14-19(25)7-10-26)13-16-3-6-18(22)11-20(16)23/h1-6,11,19,26H,7-10,12-14H2
• InChIKey: XUIWVENVYAYLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,4-difluorobenzyl)-1-(4-fluorobenzyl)-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): 1.3897138
• LogD (pH = 7.4): 3.0110772
• Log P: 3.3439658
• 摩尔折射率: 96.7405 cm^3
• 极化性: 36.6012 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -2.42
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6