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

• ChemBase编号: 805869
• 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)Cc1cc(cc(c1)F)F
• Canonical SMILES: O=C(N1CCN[C@@H](C1)Cc1cc(F)cc(c1)F)OC(C)(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-5-4-19-14(10-20)8-11-6-12(17)9-13(18)7-11/h6-7,9,14,19H,4-5,8,10H2,1-3H3/t14-/m1/s1
• InChIKey: QIDQUASBUXPBTH-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3R)-3-[(3,5-difluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3R)-3-[(3,5-difluorophenyl)methyl]piperazine-1-carboxylate
• 别名: (R)-3-(3,5-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): 1.0284567
• LogD (pH = 7.4): 2.6129014
• Log P: 2.9126916
• 摩尔折射率: 79.9145 cm^3
• 极化性: 30.830397 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%