tert-butyl (2S)-2-(2,5-difluorophenyl)piperazine-1-carboxylate

• ChemBase编号: 805510
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)[C@H]1CNCCN1C(=O)OC(C)(C)C)F
• InChI: InChI=1S/C15H20F2N2O2/c1-15(2,3)21-14(20)19-7-6-18-9-13(19)11-8-10(16)4-5-12(11)17/h4-5,8,13,18H,6-7,9H2,1-3H3/t13-/m1/s1
• InChIKey: IJWPUVLACAHXMD-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-(2,5-difluorophenyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-(2,5-difluorophenyl)piperazine-1-carboxylate
• 别名: (S)-2-(2,5-DIFLUORO-PHENYL)-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): 0.9910913
• LogD (pH = 7.4): 2.4362476
• Log P: 2.6240304
• 摩尔折射率: 75.1595 cm^3
• 极化性: 29.001688 Å^3
• 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

分子性质

产品相关信息

• 纯度: 98%