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

• ChemBase编号: 498761
• 分子式: C21H25F3N2O2
• 平均质量: 394.4306096
• 单一同位素质量: 394.18681271
• SMILES: N1(C(CN(Cc2ccc(OC(F)F)cc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C21H25F3N2O2/c22-18-5-1-17(2-6-18)14-26-11-10-25(15-19(26)9-12-27)13-16-3-7-20(8-4-16)28-21(23)24/h1-8,19,21,27H,9-15H2
• InChIKey: UETOEMPFJNJLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(difluoromethoxy)phenyl]methyl}-1-[(4-fluorophenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(difluoromethoxy)phenyl]methyl}-1-[(4-fluorophenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-[4-(difluoromethoxy)benzyl]-1-(4-fluorobenzyl)-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): 1.3953533
• LogD (pH = 7.4): 3.1554046
• Log P: 3.8276489
• 摩尔折射率: 102.7798 cm^3
• 极化性: 39.211823 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: 4.28
• LOG S: -2.05
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7