1-N,4-N-bis(2,6-dichloropyridin-4-yl)piperazine-1,4-dicarboxamide

• ChemBase编号: 84346
• 分子式: C16H14Cl4N6O2
• 平均质量: 464.13336
• 单一同位素质量: 461.99323444
• SMILES: N1(C(=O)Nc2cc(nc(c2)Cl)Cl)CCN(C(=O)Nc2cc(nc(c2)Cl)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)Nc1cc(Cl)nc(c1)Cl)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C16H14Cl4N6O2/c17-11-5-9(6-12(18)23-11)21-15(27)25-1-2-26(4-3-25)16(28)22-10-7-13(19)24-14(20)8-10/h5-8H,1-4H2,(H,21,23,27)(H,22,24,28)
• InChIKey: YVOKSIKBRSNXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-N,4-N-bis(2,6-dichloropyridin-4-yl)piperazine-1,4-dicarboxamide
• IUPAC传统名: 1-N,4-N-bis(2,6-dichloropyridin-4-yl)piperazine-1,4-dicarboxamide
• 别名: N1,N4-di(2,6-dichloro-4-pyridyl)piperazine-1,4-dicarboxamide

登记号

• MDL号: MFCD00207279
• PubChem SID: 162071462
• PubChem CID: 2781931

理论计算性质

• Acid pKa: 12.104708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.168018
• LogD (pH = 7.4): 3.16801
• Log P: 3.1680183
• 摩尔折射率: 113.9948 cm^3
• 极化性: 41.1588 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true