N1-(3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl)-N1-pyridin-2-ylmethyl-ethane-1,2-diamine | 867029-80-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: N1-(3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl)-N1-pyridin-2-ylmethyl-ethane-1,2-diamine
• 英文别名: N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
• CAS: 867029-80-9
• 化学式: C₂₂H₃₃N₅O
• 分子量: 383.537
• InChiKey: INPHTKZIWKJCQR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  28
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  57.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (NEt4)2[rhenium(I)(bromide)3(carbonyl)3] 、 N1-(3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl)-N1-pyridin-2-ylmethyl-ethane-1,2-diamine 以 甲醇 为溶剂， 以70%的产率得到fac-[tricarbonyl(N1-(3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl)-N1-pyridin-2-ylmethyl-ethane-1,2-diamine)rhenium(I)] bromide
  参考文献：
  名称：

  Bifunctional chelates with mixed aromatic and aliphatic amine donors for labeling of biomolecules with the {Tc(CO)3}+ and {Re(CO)3}+ cores

  摘要：

  A series of tridentate ligands consisting of mixed aromatic and aliphatic amine derivatives of single amino acid chelates and phenylpiperazine have been developed, and their reactions with [NEt4](2)[ReBr3(CO)(3)] have been investigated. The compounds [Re(CO)(3){(NC5H4CH2)NCH3(C2H4)NHCH3}]Br (4), [Re(CO)(3){(NC5H4CH2)NCH3(C2H4)NCH3(CH2)(x)COOC2H5}]Br (x= 1, 5; x=4, 6) [Re(CO)(3){(NC5H4CH2)NH(C2H4)N(CH3)(2)}]Br (7), [Re(CO)(3){(NC5H4CH2)N(CH 2COOC2H5)(C2H4)N(CH3)(2)}]Br (8) and [Re(CO)(3)(NC5H4CH2)(C2H4NH2)N(CH2)(3)-CH(3)Ophenpip]Br (9) (phenpip: phenylpiperazine, -C6H4-(CH2CH2)(2)N-) were prepared and characterized by elemental analysis, NMR, IR, HSMS and X-ray crystallography. All complexes exhibit fac-{Re(CO)(3)N-3} coordination geometry in the cationic molecular unit. Crystal data for C13H17BrN3O3Re (4): orthorhombic, Pbca, a = 13.4510(8) angstrom, b = 10.5728(6) angstrom, c = 22.5378(13) angstrom, V= 3205.2(3) angstrom(3), Z = 8; C17H23BrN3O5Re (5): orthorhombic, Pcca, a = 16.5907(7) angstrom,b = 14.8387(6) angstrom, c = 16.7075(7) angstrom, V = 4113.1(3) angstrom(3), Z = 8; C13H25BrN3O7Re (7 - 4H(2)O): monoclinic, P2(1)/n, a= 14.0698(17) angstrom, b = 9.6760(12) angstrom, c = 15.6099 (19) angstrom, beta = 114.930(2)degrees, V = 1927.1(4) angstrom(3), Z = 4; C17H23BrN3O5Re (8): monoclinic, P2(1)/n, a = 7.5312(5) angstrom, b = 16.0366(10) angstrom, c = 16.8741(10) angstrom, beta = 98.9990(10)degrees, V= 2012.9(2) angstrom(3), Z = 4. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2005.04.039