2-(4-(pyridin-2-yl)piperazin-1-yl)acetic acid | 345206-92-0

• 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: 2-(4-(pyridin-2-yl)piperazin-1-yl)acetic acid
• 英文别名: 4-(2-Pyridyl)piperazin-1-yl acetic acid；2-(4-Pyridin-2-ylpiperazin-1-ium-1-yl)acetate
• CAS: 345206-92-0
• 化学式: C₁₁H₁₅N₃O₂
• mdl: MFCD09711818
• 分子量: 221.259
• InChiKey: XRVADMWTIGGKQI-UHFFFAOYSA-N

物化性质

• 沸点：
  416.8±45.0 °C(Predicted)
• 密度：
  1.241±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.6
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  56.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  zinc(II) nitrate 、 2-(4-(pyridin-2-yl)piperazin-1-yl)acetic acid 、 水 在 potassium hydroxide 作用下， 以 甲醇 为溶剂， 以51%的产率得到[Zn(2-(4-(pyridin-2-yl)piperazin-1-yl)acetic acid)₂(H₂O)₂]
  参考文献：
  名称：

  Synthesis, Crystal Structures, Molecular Docking and MAO-B Inhibitory Activity of Transition Metal Complexes Derived from 2-(4-(Pyridin-2-yl)piperazin-1-yl)acetic Acid

  摘要：

  Three new complexes derived from 2-(4-(pyridin-2-yl) piperazin-1-yl) acetic acid (HL), [M(L)(2) (H2O)(2)] where M = Cu-II (1), Zn-II (2) and Cd-II (3), have been synthesized and characterized by IR spectroscopy, elemental analysis and X-ray crystallography. The inhibitory activity of these three complexes against MAO-B was tested in vitro, and the molecular docking experiments were also carried out to rationalize their binding models. Both the experimental and docking simulation results indicated that complex 1 has the best inhibitory activity with IC50 value being 6.5 +/- 0.31 mu M.

  DOI：

  10.17344/acsi.2017.3315
• 作为产物：
  描述：

  1-(2-吡啶基)哌嗪 、 溴乙酸 在 potassium hydroxide 、 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 10.0h， 以74%的产率得到2-(4-(pyridin-2-yl)piperazin-1-yl)acetic acid
  参考文献：
  名称：

  Synthesis, Crystal Structures, Molecular Docking and MAO-B Inhibitory Activity of Transition Metal Complexes Derived from 2-(4-(Pyridin-2-yl)piperazin-1-yl)acetic Acid

  摘要：

  Three new complexes derived from 2-(4-(pyridin-2-yl) piperazin-1-yl) acetic acid (HL), [M(L)(2) (H2O)(2)] where M = Cu-II (1), Zn-II (2) and Cd-II (3), have been synthesized and characterized by IR spectroscopy, elemental analysis and X-ray crystallography. The inhibitory activity of these three complexes against MAO-B was tested in vitro, and the molecular docking experiments were also carried out to rationalize their binding models. Both the experimental and docking simulation results indicated that complex 1 has the best inhibitory activity with IC50 value being 6.5 +/- 0.31 mu M.

  DOI：

  10.17344/acsi.2017.3315

文献信息

• Heterocycle derivatives and drugs
  申请人：——

  公开号：US20030022884A1

  公开（公告）日：2003-01-30

  The object of the invention is to provide an excellent compound as a drug. The invention relates to a heterocyclic compound shown by the following formula: A-B-D-E [1] wherein A is heteroaryl or its oxide; B is ethenylene; D is optionally substituted phenylene; and E is a group of the formula: 1 wherein G is optionally substituted phenyl; and R is heteroaryl or heteroarylmethyl, or a group of the formula: 2 wherein n is an integer of 1 to 5; R 5 and R 6 are same or different and are independently selected from the group consisting of hydrogen, C 1 -C 6 alkyl, hydroxyalkyl, aminoalkyl; or R 5 and R 6 taken together with the adjacent nitrogen atom may form 5- to 7-membered cyclic amino group for —NR 5 R 6 or a salt thereof.

  本发明的目的是提供一种优良的化合物作为药物。该发明涉及一种由以下公式所示的杂环化合物：A-B-D-E [1]其中，A是杂芳基或其氧化物；B是乙烯基；D是可选取代的苯基；E是公式1的基团：其中，G是可选取代的苯基；R是杂芳基或杂芳基甲基，或者是公式2的基团：其中，n是1到5的整数；R5和R6相同或不同，且独立地选自由氢基、C1-C6烷基、羟基烷基、氨基烷基的群；或者R5和R6与相邻的氮原子一起形成5-至7-成员环氨基团的—NR5R6或其盐。
• Lankacidin derivatives and production thereof
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0226896A2

  公开（公告）日：1987-07-01

  The present invention provides lankacidin derivative [1] and production thereof. The lankacidin derivative [1] shows excellent anti- microbial activities and thus can be used for prophylaxis and treatment of infectious disease in animals.

  本发明提供了兰卡苷衍生物[1]及其生产方法。 兰卡苷衍生物[1]具有优异的抗微生物活性，因此可用于动物传染病的预防和治疗。
• HETEROCYCLE DERIVATIVES AND DRUGS
  申请人：Nippon Shinyaku Co., Ltd.

  公开号：EP1238974A1

  公开（公告）日：2002-09-11

  The object of the invention is to provide an excellent compound as a drug. The invention relates to a heterocyclic compound shown by the following formula:         A-B-D-E   [1] wherein A is heteroaryl or its oxide; B is ethenylene; D is optionally substituted phenylene; and E is a group of the formula:    wherein G is optionally substituted phenyl; and R is heteroaryl or heteroarylmethyl, or a group of the formula: wherein n is an integer of 1 to 5; R5 and R6 are same or different and are independently selected from the group consisting of hydrogen, C1-C6 alkyl, hydroxyalkyl, aminoalkyl; or R5 and R6 taken together with the adjacent nitrogen atom may form 5- to 7-membered cyclic amino group for -NR5R6 or a salt thereof.

  本发明的目的是提供一种用作药物的优良化合物。 本发明涉及一种下式所示的杂环化合物： A-B-D-E [1] 其中 A 是杂芳基或其氧化物 B 是乙烯基 D 是任选取代的亚苯基；以及 E 是式中的一个基团 其中 G 是任选取代的苯基；和 R 是杂芳基或杂芳基甲基，或一个式中的基团： 其中 n 为 1 至 5 的整数；R5 和 R6 相同或不同，且独立选自由氢、C1-C6 烷基、羟基烷基、氨基烷基组成的组；或 R5 和 R6 与相邻的氮原子一起可形成 5 至 7 元环氨基基团为 -NR5R6 或其盐。
• US4914206A
  申请人：——

  公开号：US4914206A

  公开（公告）日：1990-04-03
• US6787546B2
  申请人：——

  公开号：US6787546B2

  公开（公告）日：2004-09-07