pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate

• ChemBase编号: 97376
• 分子式: C17H14F5N3O2
• 平均质量: 387.303976
• 单一同位素质量: 387.1006178
• SMILES: Fc1c(c(c(c(c1OC(=O)C1CCN(c2cncc(n2)C)CC1)F)F)F)F
• Canonical SMILES: O=C(C1CCN(CC1)c1cncc(n1)C)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H14F5N3O2/c1-8-6-23-7-10(24-8)25-4-2-9(3-5-25)17(26)27-16-14(21)12(19)11(18)13(20)15(16)22/h6-7,9H,2-5H2,1H3
• InChIKey: XMSPFNWTQCINJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate
• IUPAC传统名: pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate
• 别名: pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate; Pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate 97%

登记号

• CAS号: 898289-56-0
• MDL号: MFCD09025900
• PubChem SID: 162083986
• PubChem CID: 18525902

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9615886
• LogD (pH = 7.4): 2.9622371
• Log P: 2.9622455
• 摩尔折射率: 85.0884 cm^3
• 极化性: 31.017805 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 95%