tert-butyl 4-(3-cyano-6-phenylpyridin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 50739
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc(ccc1C#N)c1ccccc1)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)19-17(15-22)9-10-18(23-19)16-7-5-4-6-8-16/h4-10H,11-14H2,1-3H3
• InChIKey: FAVLDSAQVNLZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(3-cyano-6-phenylpyridin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(3-cyano-6-phenylpyridin-2-yl)piperazine-1-carboxylate
• 别名: tert-butyl 4-(3-cyano-6-phenyl-2-pyridinyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(3-cyano-6-phenyl-2-pyridinyl)-tetrahydro-1(2H)-pyrazinecarboxylate

登记号

• MDL号: MFCD09027917
• PubChem SID: 162055502
• PubChem CID: 16740641

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0942993
• LogD (pH = 7.4): 4.0945086
• Log P: 4.0945115
• 摩尔折射率: 104.8795 cm^3
• 极化性: 41.100437 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 158 - 159 °C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%