2-{4-[(3,5-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 709706
• 分子式: C20H23F3N2O
• 平均质量: 364.4046296
• 单一同位素质量: 364.17624803
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)F)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H23F3N2O/c21-17-3-1-15(2-4-17)13-25-7-6-24(14-20(25)5-8-26)12-16-9-18(22)11-19(23)10-16/h1-4,9-11,20,26H,5-8,12-14H2
• InChIKey: SKROCFGGGOGOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-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): 1.3248212
• LogD (pH = 7.4): 2.973601
• Log P: 3.3439658
• 摩尔折射率: 96.7405 cm^3
• 极化性: 36.601315 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: -2.03
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6