2-(4-{[2-(difluoromethoxy)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 480929
• 分子式: C22H28F2N2O2
• 平均质量: 390.4667264
• 单一同位素质量: 390.21188459
• SMILES: N1(C(CN(Cc2c(OC(F)F)cccc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C22H28F2N2O2/c1-17-6-8-18(9-7-17)14-26-12-11-25(16-20(26)10-13-27)15-19-4-2-3-5-21(19)28-22(23)24/h2-9,20,22,27H,10-16H2,1H3
• InChIKey: UWTCIHPCRPMEFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(difluoromethoxy)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(difluoromethoxy)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-[2-(difluoromethoxy)benzyl]-1-(4-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): 1.5664219
• LogD (pH = 7.4): 3.3406985
• Log P: 4.1983685
• 摩尔折射率: 107.6046 cm^3
• 极化性: 41.258327 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -2.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8