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

• ChemBase编号: 333249
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)F)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H26F2N2O/c1-16-2-4-17(5-3-16)14-25-8-7-24(15-21(25)6-9-26)13-18-10-19(22)12-20(23)11-18/h2-5,10-12,21,26H,6-9,13-15H2,1H3
• InChIKey: XCJMZWTWISYOSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1084331
• LogD (pH = 7.4): 2.882311
• Log P: 3.7146854
• 摩尔折射率: 101.5653 cm^3
• 极化性: 38.661045 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.56
• LOG S: -2.22
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6