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

• ChemBase编号: 318502
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26F2N2O2/c1-27-20-7-4-17(21(23)12-20)14-25-10-9-24(15-19(25)8-11-26)13-16-2-5-18(22)6-3-16/h2-7,12,19,26H,8-11,13-15H2,1H3
• InChIKey: DDEOPYFQUYGOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(4-fluorobenzyl)-1-(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): 1.0377778
• LogD (pH = 7.4): 2.681168
• Log P: 3.0435927
• 摩尔折射率: 102.9873 cm^3
• 极化性: 39.43002 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: -1.31
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6