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

• ChemBase编号: 546821
• 分子式: C21H25F3N2O2
• 平均质量: 394.4306096
• 单一同位素质量: 394.18681271
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cc(cc(c2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H25F3N2O2/c1-28-20-3-2-16(21(24)11-20)13-26-6-5-25(14-19(26)4-7-27)12-15-8-17(22)10-18(23)9-15/h2-3,8-11,19,27H,4-7,12-14H2,1H3
• InChIKey: GODZKQRMRYBSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-difluorobenzyl)-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): 1.5633789
• LogD (pH = 7.4): 3.0037792
• Log P: 3.1862946
• 摩尔折射率: 103.2037 cm^3
• 极化性: 39.1461 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: 4.26
• LOG S: -1.62
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6