2-{4-[(2,6-difluorophenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 531450
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: c1(CN2CC(N(Cc3ccc(cc3)C)CC2)CCO)c(F)cccc1F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1c(F)cccc1F
• InChI: InChI=1S/C21H26F2N2O/c1-16-5-7-17(8-6-16)13-25-11-10-24(14-18(25)9-12-26)15-19-20(22)3-2-4-21(19)23/h2-8,18,26H,9-15H2,1H3
• InChIKey: YIGBEQHIYZBDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,6-difluorophenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,6-difluorophenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,6-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): 1.2834883
• LogD (pH = 7.4): 3.043138
• Log P: 3.7146854
• 摩尔折射率: 101.5653 cm^3
• 极化性: 38.660778 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: -2.54
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6