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

• ChemBase编号: 343849
• 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(Cc2c(c(F)ccc2)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H25F3N2O2/c1-28-18-6-5-15(20(23)11-18)13-26-9-8-25(14-17(26)7-10-27)12-16-3-2-4-19(22)21(16)24/h2-6,11,17,27H,7-10,12-14H2,1H3
• InChIKey: ZMBWQPJOWCVBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-difluorophenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-difluorophenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-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): 1.663299
• LogD (pH = 7.4): 3.0366848
• Log P: 3.1862946
• 摩尔折射率: 103.2037 cm^3
• 极化性: 39.14388 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: 4.19
• LOG S: -1.89
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6