tert-butyl (3R)-3-[(2,6-difluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805858
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)Cc1c(cccc1F)F
• Canonical SMILES: O=C(N1CCN[C@@H](C1)Cc1c(F)cccc1F)OC(C)(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-8-7-19-11(10-20)9-12-13(17)5-4-6-14(12)18/h4-6,11,19H,7-10H2,1-3H3/t11-/m1/s1
• InChIKey: NXJAXMOOOULJCG-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2890925
• LogD (pH = 7.4): 2.728322
• Log P: 2.9126916
• 摩尔折射率: 79.9145 cm^3
• 极化性: 30.830223 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%