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

• ChemBase编号: 506060
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C21H26F2N2O2/c1-27-19-7-6-17(21(23)12-19)13-24-9-10-25(18(15-24)8-11-26)14-16-4-2-3-5-20(16)22/h2-7,12,18,26H,8-11,13-15H2,1H3
• InChIKey: FENNVGBAUPDPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1665429
• LogD (pH = 7.4): 2.7517946
• Log P: 3.0435927
• 摩尔折射率: 102.9873 cm^3
• 极化性: 39.429874 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -1.57
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6