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

• ChemBase编号: 511752
• 分子式: C22H28F2N2O3
• 平均质量: 406.4661264
• 单一同位素质量: 406.20679921
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)F)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H28F2N2O3/c1-28-19-9-17(10-20(12-19)29-2)14-26-7-6-25(15-18(26)5-8-27)13-16-3-4-21(23)22(24)11-16/h3-4,9-12,18,27H,5-8,13-15H2,1-2H3
• InChIKey: BCJXDLDZHGSHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,4-difluorobenzyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8706687
• LogD (pH = 7.4): 2.5178857
• Log P: 2.8859215
• 摩尔折射率: 109.4505 cm^3
• 极化性: 41.96398 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -1.58
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6