1-methyl-4-(-prop-2-ynyl-phenyl)-piperazine | 669004-11-9

• 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: 1-methyl-4-(-prop-2-ynyl-phenyl)-piperazine
• 英文别名: 1-Methyl4-(4-prop-2-ynyl-phenyl)-piperazine；1-methyl-4-(4-prop-2-ynylphenyl)piperazine
• CAS: 669004-11-9
• 化学式: C₁₄H₁₈N₂
• 分子量: 214.31
• InChiKey: KRFDCVQDWNDLNY-UHFFFAOYSA-N

物化性质

• 沸点：
  326.6±42.0 °C(Predicted)
• 密度：
  1.041±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  6.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-methyl-4-(-prop-2-ynyl-phenyl)-piperazine 、 5-bromo-4-cyclohexylamino-pyrimidine-2-carbonitrile 在 bis-triphenylphosphine-palladium(II) chloride copper(l) iodide 、 三乙胺 作用下， 生成 6-(4-(4-methylpiperazin-1-yl)benzyl)-7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
  参考文献：
  名称：

  Novel scaffold for cathepsin K inhibitors

  摘要：

  Pyrrolopyrimidine, a novel scaffold, allows to adjust interactions within the S3 subsite of cathepsin K. The core intermediate 10 facilitated the P3 optimization and identified highly potent and selective cathepsin K inhibitors 11-20.

  DOI：

  10.1016/j.bmcl.2007.09.047
• 作为产物：
  描述：

  1-(4-(4-methylpiperazin-1-yl)phenyl)prop-2-yn-1-ol 在 sodium tetrahydroborate 作用下， 以 二氯甲烷 、 溶剂黄146 、 三氟乙酸 为溶剂， 反应 1.5h， 以86.8%的产率得到1-methyl-4-(-prop-2-ynyl-phenyl)-piperazine
  参考文献：
  名称：

  [EN] HETEREOARYL NITRILE DERIVATIVES
  [FR] DERIVES D'HETEREOARYLE NITRILE

  摘要：

  该发明提供了式（I）的化合物或其药用可接受的盐或酯，其中符号的含义如定义，这些化合物是卡特普辛K的抑制剂，并在药学上用于治疗卡特普辛K参与的疾病和医疗状况，例如各种疾病，包括炎症、类风湿关节炎、骨关节炎、骨质疏松症和肿瘤。

  公开号：

  WO2004020441A1

文献信息

• Hetereoaryl nitrile derivatives
  申请人：Altmann Eva

  公开号：US20060142575A1

  公开（公告）日：2006-06-29

  The invention provides compounds of Formula (I) or a pharmaceutically acceptable salt or ester thereof wherein the symbols have meaning as defined, which are inhibitors of cathepsin K and find use pharmaceutically for treatment of diseases and medical conditions in which cathepsin K is implicated, e.g. various disorders including inflammation, rheumatoid arthritis, osteoarthritis, osteoporosis and tumors.

  本发明提供了式（I）的化合物或其药学上可接受的盐或酯，其中符号的含义如定义所述，这些化合物是猫hepsin K的抑制剂，并且在药学上用于治疗与猫hepsin K有关的疾病和医疗状况，例如各种疾病，包括炎症，类风湿性关节炎，骨关节炎，骨质疏松症和肿瘤。
• HETEROARYL NITRILE DERIVATIVES
  申请人：Altmann Eva

  公开号：US20090227596A1

  公开（公告）日：2009-09-10

  The invention provides compounds of formula I or a pharmaceutically acceptable salt or ester thereof wherein the symbols have meaning as defined, which are inhibitors of cathepsin K and find use pharmaceutically for treatment of diseases and medical conditions in which cathepsin K is implicated, e.g. various disorders including inflammation, rheumatoid arthritis, osteoarthritis, osteoporosis and tumors.

  本发明提供公式I的化合物或其药学上可接受的盐或酯，其中符号的含义如定义所述，这些化合物是卡他普星K的抑制剂，并且在药学上用于治疗与卡他普星K有关的疾病和医疗状况，例如各种疾病，包括炎症，类风湿性关节炎，骨关节炎，骨质疏松和肿瘤。
• Heteroaryl nitrile derivatives
  申请人：Novartis AG

  公开号：US07820818B2

  公开（公告）日：2010-10-26

  The invention provides compounds of formula I or a pharmaceutically acceptable salt or ester thereof wherein the symbols have meaning as defined, which are inhibitors of cathepsin K and find use pharmaceutically for treatment of diseases and medical conditions in which cathepsin K is implicated, e.g. various disorders including inflammation, rheumatoid arthritis, osteoarthritis, osteoporosis and tumors.

  该发明提供公式I的化合物或其药学上可接受的盐或酯，其中符号的含义如定义所述，它们是猫蛋白酶K的抑制剂，并在药学上用于治疗猫蛋白酶K参与的疾病和医疗情况，例如各种疾病，包括炎症，类风湿性关节炎，骨关节炎，骨质疏松症和肿瘤。
• New chemotypes for cathepsin K inhibitors
  作者：Naoki Teno、Osamu Irie、Takahiro Miyake、Keigo Gohda、Miyuki Horiuchi、Sachiyo Tada、Kazuhiko Nonomura、Motohiko Kometani、Genji Iwasaki、Claudia Betschart

  DOI：10.1016/j.bmcl.2008.03.036

  日期：2008.4

  Cyano pyrimidine acetylene and cyano pyrimidine t-amine, which belong to a new chemical class, were prepared and tested for inhibitory activities against cathepsin K and the highly homologous cathepsins L and S. The use of novel chemotypes in the development of cathepsin K inhibitors has been demonstrated by derivatives of compounds 1 and 8. (c) 2008 Elsevier Ltd. All rights reserved.
• HETEREOARYL NITRILE DERIVATIVES
  申请人：Novartis AG

  公开号：EP1537111A1

  公开（公告）日：2005-06-08