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

• ChemBase编号: 44752
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1cc(nc(c1C#N)N1CCN(CC1)C(=O)OC(C)(C)C)C1CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCN(CC1)C(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C18H24N4O2/c1-18(2,3)24-17(23)22-10-8-21(9-11-22)16-14(12-19)6-7-15(20-16)13-4-5-13/h6-7,13H,4-5,8-11H2,1-3H3
• InChIKey: KXHIRDUGFMXLKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11841055
• PubChem SID: 162049515
• PubChem CID: 36995610

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.970857
• LogD (pH = 7.4): 2.97258
• Log P: 2.9726021
• 摩尔折射率: 92.106 cm^3
• 极化性: 34.880795 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%