N,N'-bis[2-(6-(N-(N'-(2-hydroxyethyl)piperazinyl)methyl)pyridylmethyl)]piperazine | 209849-77-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N,N'-bis[2-(6-(N-(N'-(2-hydroxyethyl)piperazinyl)methyl)pyridylmethyl)]piperazine
• 英文别名: 2-[4-[[6-[[4-[[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridin-2-yl]methyl]piperazin-1-yl]methyl]pyridin-2-yl]methyl]piperazin-1-yl]ethanol
• CAS: 209849-77-4
• 化学式: C₃₀H₄₈N₈O₂
• 分子量: 552.764
• InChiKey: SSGHYBSIVIIHLW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  40
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  85.7
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  cobalt(II) nitrate hexahydrate 、 N,N'-bis[2-(6-(N-(N'-(2-hydroxyethyl)piperazinyl)methyl)pyridylmethyl)]piperazine 以 乙腈 为溶剂， 生成 (Co(NO3)2)2(N,N'-bis[2-(6-(N-(N'-(2-hydroxyethyl)piperazinyl)methyl)pyridylmethyl)]piperazine)
  参考文献：
  名称：

  A linear open-chain piperazine-pyridine ligand and its meso-helical Co complex

  摘要：

  An oligomeric ligand (HPPy)(2)P, N,N'-bis[2-(6-(N-(N'-(2-hydroxyethyl)piperazinyl)methyl)pyridylmethyl)]piperazine, was designed to resemble structurally open-chain aza-crowns. Owing to the all-trans configuration of piperazine and pyridine free electron pairs, it should adopt a near linear overall structure in solvent. Theoretical calculations at ab initio level confirm the overall linear structure of free ligand. The crystal structure of the complex [(HPPy)(2)P] [Co(NO3)(2)](2) shows a contraction from similar to 3 to 2 nm structure. Each coordination site creates either a Lambda or Delta configuration around the metal ion, thus causing a ligand with an even number of coordination centres to be meso-helical. The complex (C30H48N12O14Co2) crystallizes in the monoclinic space group P2(1)/n (No. 14) with the cell dimensions a = 11.673 (4), b = 13.212 (8), c = 12.561 (7) Angstrom, beta = 90.33 ( 1)degrees, V= 1937 (2) Angstrom(3) and Z = 2. The structure is refined to a final agreement factor R(F-o(2)) = 0.0576 using 2121 reflections with I > 4 sigma(I). The molecule is centrosymmetric with two identical coordination centres, in which the regular octahedral geometry is tetragonally distorted. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(97)06122-7