1-哌啶子基-2-(4-氰基苯氧基)乙烷 | 46843-20-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 1-哌啶子基-2-(4-氰基苯氧基)乙烷
• 英文名称: 1-Piperidino-2-(4-cyanophenoxy)ethane
• 英文别名: 4-(2-(piperidin-1-yl)ethoxy)benzonitrile；4-(2-Piperidin-1-ylethoxy)benzonitrile
• CAS: 46843-20-3
• 化学式: C₁₄H₁₈N₂O
• mdl: MFCD09705465
• 分子量: 230.31
• InChiKey: IHUHHDZOKYZNOQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  36.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-哌啶子基-2-(4-氰基苯氧基)乙烷 在 tetrabutylammonium tetrafluoroborate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-羟基苯甲腈
  参考文献：
  名称：

  电化学还原烷基芳基醚获得的自由基阴离子中碳-氧键均相裂解的热力学和动力学

  摘要：

  的性质和反应性 自由基阴离子已经通过电化学方法确定了4-氰基苯基烷基醚和萘基烷基醚的含量。在电化学条件下，均解离是唯一观察到的过程。循环伏安法 研究得出的结论是，这一过程是一个循序渐进的过程，最初是 自由基阴离子通过缓慢的一级反应裂解，然后以DISP1机理进行第二次电子转移。裂解速率常数与反应的标准自由能之间的Marcus型关系导致本征势垒在0.7至0.8eV的范围内。对本征势垒值的分析表明：溶剂 组织代表了适度的贡献， 自由基阴离子（结构性贡献）是总障碍的主要因素。使用这项工作建立的相关性，可以估算出以前未知的萘醚键解离能。

  DOI：

  10.1039/b110994d
• 作为产物：
  描述：

  4-(2-哌啶-1-乙氧基)苯甲醛 在 吡啶 、 氧气 、 铜 、 氯化铵 作用下， 反应 24.0h， 生成 1-哌啶子基-2-(4-氰基苯氧基)乙烷
  参考文献：
  名称：

  2-芳基-1，2，2，4-三唑并[1，5-a]吡啶衍生物的合成及抗肿瘤活性。

  摘要：

  合成了一系列新颖的2-芳基-1,2,4-三唑并[1,5-a]吡啶衍生物，并评估了它们在体外对人卵巢癌细胞系（HO-8910）和人肝癌的细胞毒活性。细胞系（贝尔7402）。与顺铂相比，大多数化合物对癌细胞系表现出高或中等活性。测试了其中两个在Bel 7402上的凋亡。

  DOI：

  10.2174/157340610791321505

文献信息

• Palladium catalyzed chloroethoxylation of aromatic and heteroaromatic chlorides: an orthogonal functionalization of a chloroethoxy linker
  作者：Bálint Pethő、Dóra Vangel、János T. Csenki、Márton Zwillinger、Zoltán Novák

  DOI：10.1039/c8ob01146j

  日期：——

  A novel disconnection based on cross-coupling chemistry was designed to access pharmaceutically relevant aryl-aminoethyl ethers. The developed palladium-catalyzed functionalization of aryl- and heteroaryl chlorides with a sodium tetrakis-(2-chloroethoxy) borate salt is orthogonal to the simple nucleophilic replacement of the chloro function of the ethylene linker. The transformation enables efficient

  设计了一种基于交叉偶联化学的新型断开连接，以获取药学上相关的芳基-氨基乙基醚。用四（2-氯乙氧基）硼酸钠钠开发的钯催化的芳基和杂芳基氯化物的官能化与乙烯接头的氯官能团的简单亲核取代正交。该转化在不存在额外的外部碱的情况下实现了有效的2-氯乙氧基化。烷基卤的随后胺取代得到2-氨基乙氧基芳烃。通过合成各种芳基和杂芳基烷基醚，包括市售药物分子的中间体，证明了该方法的适用性。
• Selective Estrogen Receptor Modulator
  申请人：Hamaoka Shinichi

  公开号：US20120004315A1

  公开（公告）日：2012-01-05

  The present invention provides a compound represented by the following formula (I); [wherein T represents a single bond, a C1-C4 alkylene group which may have a substituent and the like; formula (I-1) represents a single bond or a double bond; A represents a single bond, a bivalent 5- to 14-membered heterocyclic group which may have a substituent and the like; Y represents a single bond and the like; Z represents a methylene group and the like; ring G represents a phenylene group and the like which may condense with a 5- to 6-membered ring and may have a heteroatom; R a and R b are the same as or different from each other and represent a hydrogen atom and the like; W represents a single bond and the like; R′ represents 1 to 4 independent hydrogen atoms and the like; and R″ represents 1 to 4 independent hydrogen atoms and the like] or a salt thereof, or a hydrate thereof.

  本发明提供一种由以下式（I）表示的化合物; [其中T表示单键，可能具有取代基的C1-C4烷基和类似物；式（I-1）表示单键或双键；A表示单键，可能具有取代基的双价5-至14-成员杂环基和类似物；Y表示单键和类似物；Z表示亚甲基基团和类似物；环G表示苯基团和类似物，可能与5-至6-成员环缩合并可能具有杂原子；Ra和Rb相同或不同，表示氢原子和类似物；W表示单键和类似物；R'表示1到4个独立的氢原子和类似物；R''表示1到4个独立的氢原子和类似物]或其盐或水合物。
• Selective estrogen receptor modulator
  申请人：Hamaoka Shinichi

  公开号：US20060116364A1

  公开（公告）日：2006-06-01

  The present invention provides a compound represented by the following formula [wherein T represents a single bond, a C1-C4 alkylene group which may have a substituent and the like; formula (I-1) represents a single bond or a double bond; A represents a single bond, a bivalent 5- to 14-membered heterocyclic group which may have a substituent and the like; Y represents a single bond and the like; Z represents a methylene group and the like; ring G represents a phenylene group and the like which may condense with a 5- to 6-membered ring and may have a heteroatom; R a and R b are the same as or different from each other and represent a hydrogen atom and the like; W represents a single bond and the like; R′ represents 1 to 4 independent hydrogen atoms and the like; and R″ represents 1 to 4 independent hydrogen atoms and the like] or a salt thereof, or a hydrate thereof

  本发明提供了一种化合物，其表示为以下式子[其中T表示单键，C1-C4的烷基，可能带有取代基等；式(I-1)表示单键或双键；A表示单键，二价的5-至14-成员杂环基团，可能带有取代基等；Y表示单键等；Z表示亚甲基等；环G表示苯基团等，可与5-至6-成员环缩合并且可能具有杂原子；Ra和Rb相同或不同，表示氢原子等；W表示单键等；R'表示1至4个独立的氢原子等；R"表示1至4个独立的氢原子等]或其盐，或其水合物。
• SELECTIVE ESTROGEN RECEPTOR MODULATOR
  申请人：Hamaoka Shinichi

  公开号：US20090325930A1

  公开（公告）日：2009-12-31

  The present invention provides a compound represented by the following formula (I); [wherein T represents a single bond, a C1-C4 alkylene group which may have a substituent and the like; (I-1) formula (I-1) represents a single bond or a double bond; A represents a single bond, a bivalent 5- to 14-membered heterocyclic group which may have a substituent and the like; Y represents a single bond and the like; Z represents a methylene group and the like; ring G represents a phenylene group and the like which may condense with a 5- to 6-membered ring and may have a heteroatom; R a and R b are the same as or different from each other and represent a hydrogen atom and the like; W represents a single bond and the like; R′ represents 1 to 4 independent hydrogen atoms and the like; and R″ represents 1 to 4 independent hydrogen atoms and the like] or a salt thereof, or a hydrate thereof.

  本发明提供了一种由以下式（I）表示的化合物；[其中，T表示单键，C1-C4烷基，可以有取代基等；（I-1）式（I-1）表示单键或双键；A表示单键，双价的5-至14-成员杂环基，可以有取代基等；Y表示单键等；Z表示亚甲基等；环G表示苯基等，可以与5-至6-成员环缩合，可以有杂原子；Ra和Rb相同或不同，表示氢原子等；W表示单键等；R′表示1至4个独立的氢原子等；R″表示1至4个独立的氢原子等]或其盐，或其水合物。
• SELECTIVE ESTROGEN RECEPTOR MODULATORS
  申请人：Eisai Co., Ltd.

  公开号：EP1577288A1

  公开（公告）日：2005-09-21

  The present invention provides a compound represented by the following formula (I); [wherein T represents a single bond, a C1-C4 alkylene group which may have a substituent and the like; formula (I-1) represents a single bond or a double bond; A represents a single bond, a bivalent 5- to 14-membered heterocyclic group which may have a substituent and the like; Y represents a single bond and the like; Z represents a methylene group and the like; ring G represents a phenylene group and the like which may condense with a 5- to 6-membered ring and may have a heteroatom; Ra and Rb are the same as or different from each other and represent a hydrogen atom and the like; W represents a single bond and the like; R' represents 1 to 4 independent hydrogen atoms and the like; and R" represents 1 to 4 independent hydrogen atoms and the like] or a salt thereof, or a hydrate thereof.

  本发明提供了由下式（I）代表的化合物； [其中 T 代表单键、可能具有取代基的 C1-C4 亚烷基等； 式（I-1）代表单键或双键；A 代表单键、可具有取代基等的二价 5 至 14 元杂环基团；Y 代表单键等；Z 代表亚甲基等；环 G 代表可与 5 至 6 元环缩合且可具有杂原子的亚苯基等；Ra和Rb彼此相同或不同，代表氢原子等；W代表单键等；R'代表1至4个独立氢原子等；R "代表1至4个独立氢原子等]或其盐或其水合物。