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

• ChemBase编号: 491266
• 分子式: C22H28F2N2O2
• 平均质量: 390.4667264
• 单一同位素质量: 390.21188459
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)F)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C22H28F2N2O2/c1-16-9-17(3-4-22(16)28-2)14-26-7-6-25(15-21(26)5-8-27)13-18-10-19(23)12-20(24)11-18/h3-4,9-12,21,27H,5-8,13-15H2,1-2H3
• InChIKey: JWIFRQOIUSOZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-difluorobenzyl)-1-(4-methoxy-3-methylbenzyl)-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): 1.1790422
• LogD (pH = 7.4): 2.9304922
• Log P: 3.557014
• 摩尔折射率: 108.0285 cm^3
• 极化性: 41.191742 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: 4.48
• LOG S: -2.21
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6