tert-butyl 4-[4-(pentafluorophenoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 97366
• 分子式: C21H20F5N3O4
• 平均质量: 473.393216
• 单一同位素质量: 473.13739724
• SMILES: Fc1c(c(c(c(c1F)F)OC(=O)c1ccnc(c1)N1CCN(CC1)C(=O)OC(C)(C)C)F)F
• Canonical SMILES: O=C(c1ccnc(c1)N1CCN(CC1)C(=O)OC(C)(C)C)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C21H20F5N3O4/c1-21(2,3)33-20(31)29-8-6-28(7-9-29)12-10-11(4-5-27-12)19(30)32-18-16(25)14(23)13(22)15(24)17(18)26/h4-5,10H,6-9H2,1-3H3
• InChIKey: XHATYMDMSNXMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-(pentafluorophenoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(pentafluorophenoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• 别名: pentafluorophenyl 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]isonicotinate; Pentafluorophenyl 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]isonicotinate 90%

登记号

• CAS号: 944450-81-1
• MDL号: MFCD09966147
• PubChem SID: 162083976
• PubChem CID: 43811038

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.536687
• LogD (pH = 7.4): 4.5797057
• Log P: 4.5802846
• 摩尔折射率: 107.2786 cm^3
• 极化性: 39.38405 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 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: 90%