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

• ChemBase编号: 390424
• 分子式: C21H25F3N2O2
• 平均质量: 394.4306096
• 单一同位素质量: 394.18681271
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)F)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C21H25F3N2O2/c1-28-18-3-5-19(22)16(11-18)13-25-7-8-26(17(14-25)6-9-27)12-15-2-4-20(23)21(24)10-15/h2-5,10-11,17,27H,6-9,12-14H2,1H3
• InChIKey: XDOBEPCHFUOGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(2-fluoro-5-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): 1.5502243
• LogD (pH = 7.4): 2.9990494
• Log P: 3.1862946
• 摩尔折射率: 103.2037 cm^3
• 极化性: 39.143883 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: -2.37
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6