N,N'-bis(6-(2-hydroxymethyl)pyridylmethyl)piperazine | 196300-90-0

• 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(6-(2-hydroxymethyl)pyridylmethyl)piperazine
• 英文别名: [6-[[4-[[6-(Hydroxymethyl)pyridin-2-yl]methyl]piperazin-1-yl]methyl]pyridin-2-yl]methanol
• CAS: 196300-90-0
• 化学式: C₁₈H₂₄N₄O₂
• 分子量: 328.414
• InChiKey: QZOFPMCABHBQNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  72.7
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N,N'-bis(6-(2-hydroxymethyl)pyridylmethyl)piperazine 在 氯化亚砜 作用下， 反应 4.0h， 以73%的产率得到1,4-bis[[6-(chloromethyl)pyridin-2-yl]methyl]piperazine
  参考文献：
  名称：

  Ratilaincn, Jari; Airola, Karri; Kolehmaincn, Erkki, Chemische Berichte, 1997, vol. 130, # 9, p. 1353 - 1359

  摘要：

  DOI：
• 作为产物：
  描述：

  哌嗪 、 6-溴甲基-2-吡啶甲醇 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 4.0h， 以100%的产率得到N,N'-bis(6-(2-hydroxymethyl)pyridylmethyl)piperazine
  参考文献：
  名称：

  Ratilaincn, Jari; Airola, Karri; Kolehmaincn, Erkki, Chemische Berichte, 1997, vol. 130, # 9, p. 1353 - 1359

  摘要：

  DOI：

文献信息

• Syntheses and Structures of N,N'-Bis(6-(2-hydroxymethyl)pyridylmethyl)piperazine, Its Two Zinc(II) Complexes and the Cadmium(II) Complex of N-(6-(2-Hydroxymethyl)pyridylmethyl)-N'-(2-pyridylmethyl)piperazine.
  作者：Satumari Loukiala、Jari Ratilainen、Karri Airola、Jussi Valkonen、Kari Rissanen、Connie N. Rosendahl、Inger Søtofte、Bengt Långström

  DOI：10.3891/acta.chem.scand.52-0593

  日期：——

  The syntheses and crystal structures of N,N'-bis(6-(2-hydroxymethyl)-pyridylmethyl) piperazine (C18H24N4O2, 3) its polymeric zinc(II) nitrate complex (C18H29N7O14Zn2, 3a) and dinuclear zinc(II) chloride complex (C20H27N5O2Zn2Cl4, 3b) and mononuclear cadmium(II) nitrate complex of N-(6-(2-hydroxymethyl)pyridylmethyl)-N'-(2-pyridylmethyl)piperazine (C17H22N6O7Cd, 4a) are described. Compound 3 was characterised by H-1 and C-13 NMR, mass spectrometry and elementary analysis. The structures of all compounds were determined by single crystal X-ray diffraction methods. Crystal data: 3: monoclinic, space group P2(1)/n (no. 14), a = 7.816(1), b = 6.699(1), c = 16.567(3) Angstrom, beta = 91.94(1)degrees, V = 866.9(2) Angstrom(3), Z = 2; 3a: monoclinic, space group P2/n (no. 13), a = 10.274(1), b = 11.018(1), c = 11.615(1) Angstrom, beta = 93.13(1)degrees, V = 1312.8(2) Angstrom(3) Z = 2; 3b: triclinic, space group P (1) over bar (no.2), a = 9.624(1), b = 11.381(1), c = 14.016(1) Angstrom, alpha = 106.21(1), beta = 102.73(1), gamma = 107.10(1)degrees, V = 1323.9(2) Angstrom(3), Z = 2; 4a: monoclinic, space group P2(1)/c (no. 14), a = 13.589(8), b = 9.006(5), c = 17.472(8) Angstrom, beta = 101.96(4)degrees, V = 2092(2) Angstrom(3), Z = 4. In the metal complexes, zinc has a distorted square-pyramidal coordination and cadmium has a pentagonal bipyramidal coordination. In 3a and 3b, three coordination sites are occupied by one oxygen and two nitrogens of hexadentate 3 and the remaining two by the bridging hydroxyl group and a terminal water molecule in 3a and by two terminal chlorine atoms in 3b. In 4a, five coordination sites of cadmium are occupied by four nitrogens and one oxygen of the pentadentate ligand, and the remaining two by monodentate nitrate groups.