1-{[2-(difluoromethoxy)phenyl]methyl}-4-(3-fluoropyridin-4-yl)piperazine

• ChemBase编号: 823646
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: N1(c2c(F)cncc2)CCN(Cc2c(OC(F)F)cccc2)CC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCN(CC1)c1ccncc1F)F
• InChI: InChI=1S/C17H18F3N3O/c18-14-11-21-6-5-15(14)23-9-7-22(8-10-23)12-13-3-1-2-4-16(13)24-17(19)20/h1-6,11,17H,7-10,12H2
• InChIKey: MNJOMIVHRYSTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-(3-fluoropyridin-4-yl)piperazine
• IUPAC传统名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-(3-fluoropyridin-4-yl)piperazine
• 别名: 1-[2-(difluoromethoxy)benzyl]-4-(3-fluoropyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9000717
• LogD (pH = 7.4): 3.282852
• Log P: 3.346999
• 摩尔折射率: 85.6809 cm^3
• 极化性: 31.846268 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.01
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4