2-(4-{[2-(difluoromethoxy)phenyl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 794805
• 分子式: C22H28F2N2O3
• 平均质量: 406.4661264
• 单一同位素质量: 406.20679921
• SMILES: N1(C(CN(Cc2c(OC(F)F)cccc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C22H28F2N2O3/c1-28-20-7-4-5-17(13-20)14-26-11-10-25(16-19(26)9-12-27)15-18-6-2-3-8-21(18)29-22(23)24/h2-8,13,19,22,27H,9-12,14-16H2,1H3
• InChIKey: PQKPWRWFQLWFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(difluoromethoxy)phenyl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(difluoromethoxy)phenyl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-[2-(difluoromethoxy)benzyl]-1-(3-methoxybenzyl)-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): 1.2199447
• LogD (pH = 7.4): 2.957707
• Log P: 3.5272758
• 摩尔折射率: 109.0266 cm^3
• 极化性: 42.03268 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -2.2
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8