tert-butyl (3R)-3-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805849
• 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(ccc(c1)F)F
• Canonical SMILES: O=C(N1CCN[C@@H](C1)Cc1cc(F)ccc1F)OC(C)(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-7-6-19-13(10-20)9-11-8-12(17)4-5-14(11)18/h4-5,8,13,19H,6-7,9-10H2,1-3H3/t13-/m1/s1
• InChIKey: JLVIOURCYJQCGA-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3R)-3-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3R)-3-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate
• 别名: (R)-3-(2,5-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): 1.1645508
• LogD (pH = 7.4): 2.6785364
• Log P: 2.9126916
• 摩尔折射率: 79.9145 cm^3
• 极化性: 30.830706 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%