1-tert-butyl 4-pentafluorophenyl piperidine-1,4-dicarboxylate

• ChemBase编号: 96350
• 分子式: C17H18F5NO4
• 平均质量: 395.321136
• 单一同位素质量: 395.11559916
• SMILES: N1(CCC(C(=O)Oc2c(c(c(c(c2F)F)F)F)F)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)OC(C)(C)C)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H18F5NO4/c1-17(2,3)27-16(25)23-6-4-8(5-7-23)15(24)26-14-12(21)10(19)9(18)11(20)13(14)22/h8H,4-7H2,1-3H3
• InChIKey: PPKHOXJANSFRFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 4-pentafluorophenyl piperidine-1,4-dicarboxylate
• IUPAC传统名: 1-tert-butyl 4-pentafluorophenyl piperidine-1,4-dicarboxylate
• 别名: 1-tert-Butyl 4-(pentafluorophenyl) piperidine-1,4-dicarboxylate; Pentafluorophenyl piperidine-4-carboxylate, N-BOC protected; 1-tert-butyl 4-(pentafluorophenyl) piperidine-1,4-dicarboxylate

登记号

• CAS号: 294885-28-2
• MDL号: MFCD09879992
• PubChem SID: 162082999
• PubChem CID: 11749780

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6807873
• LogD (pH = 7.4): 3.6807873
• Log P: 3.6807873
• 摩尔折射率: 83.6991 cm^3
• 极化性: 31.508858 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 84-86.5°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 95%