3-(pyridin-4-yl)cyclohexan-1-one | 115444-30-9

• 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: 3-(pyridin-4-yl)cyclohexan-1-one
• 英文别名: 3-(4-Pyridinyl)cyclohexanone；3-pyridin-4-ylcyclohexan-1-one
• CAS: 115444-30-9
• 化学式: C₁₁H₁₃NO
• 分子量: 175.23
• InChiKey: METNHIXEVWGHGN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  30
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(pyridin-4-yl)cyclohexan-1-one 在 palladium on activated charcoal 、 甲酸铵 、 氢气 作用下， 以 甲醇 为溶剂， 反应 1.02h， 以66%的产率得到3-(pyridin-4-yl)cyclohexan-1-amine
  参考文献：
  名称：

  Discovery of a First-in-Class Inhibitor of the Histone Methyltransferase SETD2 Suitable for Preclinical Studies

  摘要：

  DOI：

  10.1021/acsmedchemlett.1c00272
• 作为产物：
  描述：

  4-(3-chlorocyclohex-3-en-1-yl)pyridine;hydrochloride 生成 3-(pyridin-4-yl)cyclohexan-1-one
  参考文献：
  名称：

  KAJXO, TATSUO

  摘要：

  DOI：

文献信息

• 1,4-Addition of aryl boronic acids to α,β-unsaturated ketones catalyzed by a CCC–NHC pincer rhodium complex
  作者：Sean W. Reilly、Hannah K. Box、Glenn R. Kuchenbeiser、Ramel J. Rubio、Christopher S. Letko、Kandarpa D. Cousineau、T. Keith Hollis

  DOI：10.1016/j.tetlet.2014.09.107

  日期：2014.12

  An air- and water-stable CCC–NHC pincer Rh complex catalyzed the 1,4-addition of aryl boronic acids to α,β-unsaturated ketones and aldehydes. This bench top method proceeds in eco-friendly solvents including methanol and water. The scope of boronic acids was expanded to include heterocyclic examples.

  空气和水稳定的CCC-NHC夹心Rh络合物催化芳基硼酸向α，β-不饱和酮和醛的1,4-加成反应。这种台式方法是在包括甲醇和水在内的环保溶剂中进行的。硼酸的范围扩大到包括杂环实例。
• Cardiotonic agents. 1-Methyl-7-(4-pyridyl)-5,6,7,8-tetrahydro-3(2H)-isoquinolinones and related compounds. Synthesis and activity
  作者：Tatsuo Kaiho、Kunio Sannohe、Seitaro Kajiya、Tsuneji Suzuki、Kengo Otsuka、Toshihiko Ito、Joji Kamiya、Masahiko Maruyama

  DOI：10.1021/jm00122a012

  日期：1989.2

  A series of 1-methyl-7-(4-pyridyl)-5,6,7,8-tetrahydro-3(2H)-isoquinolinones and related compounds were synthesized and evaluated for positive inotropic activity. Most members of this series exerted a dose-dependent increase in myocardial contractility in the dog acute heart failure model, whereas they caused only slight changes in heart rate and blood pressure. Several derivatives, especially those

  合成了一系列的1-甲基-7-（4-吡啶基）-5,6,7,8-四氢-3（2H）-异喹啉酮和相关化合物并评估了其正性肌力活性。该系列的大多数成员在犬急性心力衰竭模型中使心肌收缩力呈剂量依赖性增加，而它们仅引起心率和血压的轻微变化。几种衍生物，特别是那些在4位上具有氰基，乙酰基和乙基取代基的衍生物，比用作参考的米力农更有效。4-乙酰基-1-甲基-7-（4-吡啶基）-5,6,7,8-四氢-3（2H）-异喹啉酮（MS-857）是该系列中最有效的正性肌力药物之一。
• [EN] COMPOUNDS FOR TREATMENT OF CANCER AND EPIGENETICS<br/>[FR] COMPOSÉS DESTINÉS AU TRAITEMENT DU CANCER ET ÉPIGÉNÉTIQUE
  申请人：AGENCY SCIENCE TECH & RES

  公开号：WO2017061957A1

  公开（公告）日：2017-04-13

  Compounds For Inhibition Of Cancer and Epigenesis The present invention relates to quinolines and 5,6,7,8-tetrahydroacridines of the formula (I) wherein Z1, Z2, X, R1 to R8 and Y are defined as described in the specification, or a pharmaceutically acceptable form or prodrug thereof, that are inhibitors of methyl transferases such as protein lysine methyltransferases and more particularly SMYD3. The present invention also relates to the methods for their preparation, pharmaceutical compositions containing these compounds and uses of these compounds in the treatment of disorders/conditions/diseases involving, relating to or associated with enzymes having methyl transferase activities/functions and/or via unspecified/multi-targeted mechanisms.

  抑制癌症和表观遗传学的化合物。本发明涉及式(I)的喹啉和5,6,7,8-四氢喹啉，其中Z1、Z2、X、R1至R8和Y的定义如说明书中所述，或其药学上可接受的形式或前药，它们是甲基转移酶的抑制剂，如蛋白赖氨酸甲基转移酶，特别是SMYD3。本发明还涉及它们的制备方法，含有这些化合物的药物组合物，以及这些化合物在治疗涉及、与或与具有甲基转移酶活性/功能的酶或通过未指定/多靶向机制相关的紊乱/疾病/疾病的用途。
• Metal-Free Synthesis of C-4 Substituted Pyridine Derivatives Using Pyridine-boryl Radicals via a Radical Addition/Coupling Mechanism: A Combined Computational and Experimental Study
  作者：Guoqiang Wang、Jia Cao、Liuzhou Gao、Wenxin Chen、Wenhao Huang、Xu Cheng、Shuhua Li

  DOI：10.1021/jacs.7b00823

  日期：2017.3.15

  that the pyridine-boryl radical generated in situ using 4-cyanopyridine and bis(pinacolato)diboron could be used as a bifunctional "reagent", which serves as not only a pyridine precursor but also a boryl radical. With the unique reactivity of such radicals, 4-substituted pyridine derivatives could be synthesized using α,β-unsaturated ketones and 4-cyanopyridine via a novel radical addition/C-C coupling

  密度泛函理论研究表明，使用 4-氰基吡啶和双（频哪醇）二硼原位生成的吡啶-硼基自由基可用作双功能“试剂”，其不仅可用作吡啶前体，还可用作硼基自由基。由于这些自由基的独特反应性，可以使用α,β-不饱和酮和4-氰基吡啶通过新型自由基加成/CC偶联机制合成4-取代吡啶衍生物。进行了几个对照实验，为所提出的机制提供支持性证据。除了烯酮，范围还可以扩展到广泛的硼基自由基受体，包括各种醛和酮、芳基亚胺和炔酮。最后，这种转化应用于复杂药物分子的后期修饰。
• Liquid Phase Oxidation of Alkenes with Nitrous Oxide to Carbonyl Compounds
  作者：E. V. Starokon、K. A. Dubkov、D. E. Babushkin、V. N. Parmon、G. I. Panov

  DOI：10.1002/adsc.200303155

  日期：2004.2

  substrates including linear, cyclic, heterocyclic alkenes and their derivatives were tested in the liquid phase non-catalytic oxidation with nitrous oxide (N2O). The structure and composition of the alkenes have a significant effect on the reaction selectivity. With many alkenes, N2O oxidation provides a selective way for the preparation of carbonyl compounds. The generation of carbene (or diazomethane)

  在使用氧化亚氮（N 2 O）的液相非催化氧化中，对包括线性，环状，杂环烯烃及其衍生物在内的各种底物进行了测试。烯烃的结构和组成对反应选择性有重要影响。对于许多烯烃，N 2 O氧化为制备羰基化合物提供了一种选择方法。卡宾（或重氮甲烷）物质的生成是末端烯烃氧化的显着特征。