1-{[2-(difluoromethoxy)phenyl]methyl}-4-(oxan-4-yl)piperazine

• ChemBase编号: 663167
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: N1(C2CCOCC2)CCN(Cc2c(OC(F)F)cccc2)CC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCN(CC1)C1CCOCC1)F
• InChI: InChI=1S/C17H24F2N2O2/c18-17(19)23-16-4-2-1-3-14(16)13-20-7-9-21(10-8-20)15-5-11-22-12-6-15/h1-4,15,17H,5-13H2
• InChIKey: OBHFFIAHUOBEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-(oxan-4-yl)piperazine
• 别名: 1-[2-(difluoromethoxy)benzyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59189856
• LogD (pH = 7.4): 1.0854477
• Log P: 2.4920352
• 摩尔折射率: 85.5984 cm^3
• 极化性: 32.975826 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.02
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5