tert-butyl 4-[2-(trifluoroacetamido)ethyl]piperazine-1-carboxylate

• ChemBase编号: 801309
• 分子式: C13H22F3N3O3
• 平均质量: 325.3272896
• 单一同位素质量: 325.16132624
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)CCNC(=O)C(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)CCNC(=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C13H22F3N3O3/c1-12(2,3)22-11(21)19-8-6-18(7-9-19)5-4-17-10(20)13(14,15)16/h4-9H2,1-3H3,(H,17,20)
• InChIKey: QNYUTDIKTODKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[2-(trifluoroacetamido)ethyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[2-(trifluoroacetamido)ethyl]piperazine-1-carboxylate
• 别名: 1-BOC-4-[2-(2,2,2-TRIFLUOROACETYLAMINO)ETHYL]PIPERAZINE

登记号

• CAS号: 1108149-22-9

理论计算性质

• Acid pKa: 6.3274026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.733867
• LogD (pH = 7.4): 0.27622807
• Log P: 0.7223396
• 摩尔折射率: 74.1424 cm^3
• 极化性: 28.078781 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%