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

• ChemBase编号: 426883
• 分子式: C20H23F3N2O
• 平均质量: 364.4046296
• 单一同位素质量: 364.17624803
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2cc(cc(c2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H23F3N2O/c21-17-9-15(10-18(22)11-17)12-24-6-7-25(19(14-24)5-8-26)13-16-3-1-2-4-20(16)23/h1-4,9-11,19,26H,5-8,12-14H2
• InChIKey: ZTMKRIQIAKSCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-difluorobenzyl)-1-(2-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): 1.4865319
• LogD (pH = 7.4): 3.061994
• Log P: 3.3439658
• 摩尔折射率: 96.7405 cm^3
• 极化性: 36.601173 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: -1.71
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6