tert-butyl (2R)-2-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805846
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C[C@@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-7-6-19-10-13(20)8-11-4-5-12(17)9-14(11)18/h4-5,9,13,19H,6-8,10H2,1-3H3/t13-/m1/s1
• InChIKey: LXTVWNLGTHKWGL-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-2-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-2-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate
• 别名: (R)-2-(2,4-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): 0.8512226
• LogD (pH = 7.4): 2.5083568
• Log P: 2.9126916
• 摩尔折射率: 79.9145 cm^3
• 极化性: 30.830317 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%