tert-butyl 3-(2,6-difluorophenyl)piperazine-1-carboxylate

• ChemBase编号: 805512
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1c(cccc1F)F
• Canonical SMILES: O=C(N1CCNC(C1)c1c(F)cccc1F)OC(C)(C)C
• InChI: InChI=1S/C15H20F2N2O2/c1-15(2,3)21-14(20)19-8-7-18-12(9-19)13-10(16)5-4-6-11(13)17/h4-6,12,18H,7-9H2,1-3H3
• InChIKey: MGDSEVMUJDNAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(2,6-difluorophenyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(2,6-difluorophenyl)piperazine-1-carboxylate
• 别名: 3-(2,6-DIFLUORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.156363
• LogD (pH = 7.4): 2.613564
• Log P: 2.6240304
• 摩尔折射率: 75.1595 cm^3
• 极化性: 29.001251 Å^3

分子性质

产品相关信息

• 纯度: 98%