1-(4-异氰酰基苯基)哌啶 | 879896-41-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 1-(4-异氰酰基苯基)哌啶
• 英文名称: 4-(piperdin-1-yl)phenyl isocyanate
• 英文别名: 1-(4-isocyanatophenyl)piperidine；4-piperidylbenzeneisocyanate；4-piperidin-1-ylphenyl isocyanate
• CAS: 879896-41-0
• 化学式: C₁₂H₁₄N₂O
• 分子量: 202.256
• InChiKey: LBAPMUBLHSYEQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  32.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  T,C
• 安全说明：
  S22,S26,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2933399090
• 危险品运输编号：
  UN 2206

反应信息

• 作为反应物：
  描述：

  1-(4-异氰酰基苯基)哌啶 在 碘苯二乙酸 、 水 、 potassium carbonate 作用下， 以 乙酸乙酯 、 甲苯 、 苯 为溶剂， 反应 8.0h， 生成 4-[4-(1-piperidinyl)phenyl]-1,2,4-triazoline-3,5-dione
  参考文献：
  名称：

  Compound, Derivatization Reagent, and Method for Synthesizing Compound

  摘要：

  A compound represented by Chemical formula 1: wherein n is an integer of 2 or more, is provided. Also provided is a derivatization reagent for derivatizing a diene-containing compound, including a compound represented by Chemical formula 1. Further provided is a synthesis method for a compound, including a nucleophilic substitution reaction between an aryl halide and a heterocyclic amine compound being saturated, the compound being represented by Chemical formula 1.

  公开号：

  US20220204459A1
• 作为产物：
  描述：

  1-(4-硝基苯基)哌啶 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 生成 1-(4-异氰酰基苯基)哌啶
  参考文献：
  名称：

  Benzodiazepines as Potent and Selective Bradykinin B₁ Antagonists

  摘要：

  Antagonism of the bradykinin B-1 receptor was demonstrated to be a potential treatment for chronic pain and inflammation. Novel benzodiazepines were designed that display subnanomolar affinity for the bradykinin B, receptor (K-i = 0.59 nM) and high selectivity against the bradykinin B-2 receptor (K-i > 10 muM). In vivo efficacy, comparable to morphine, was demonstrated for lead compounds in a rodent hyperalgesia model.

  DOI：

  10.1021/jm034020y

文献信息

• Synthesis and Evaluation of α-Thymidine Analogues as Novel Antimalarials
  作者：Huaqing Cui、Juana Carrero-Lérida、Ana P. G. Silva、Jean L. Whittingham、James A. Brannigan、Luis M. Ruiz-Pérez、Kevin D. Read、Keith S. Wilson、Dolores González-Pacanowska、Ian H. Gilbert

  DOI：10.1021/jm301328h

  日期：2012.12.27

  Plasmodium falciparum thymidylate kinase (PfTMPK) is a key enzyme in pyrimidine nucleotide biosynthesis. 3-Trifluoromethyl-4-chloro-phenyl-urea-α-thymidine has been reported as an inhibitor of Mycobacterium tuberculosis TMPK (MtTMPK). Starting from this point, we designed, synthesized and evaluated a number of thymidine analogues as antimalarials. Both 5′-urea-α- and β-thymidine derivatives were moderate

  恶性疟原虫胸苷酸激酶 ( Pf TMPK) 是嘧啶核苷酸生物合成的关键酶。3-Trifluoromethyl-4-chloro-phenyl-urea-α-thymidine 已被报道为结核分枝杆菌TMPK ( Mt TMPK)的抑制剂。从这一点出发，我们设计、合成并评估了许多作为抗疟药的胸苷类似物。5'-尿素-α-和β-胸苷衍生物都是Pf TMPK 的中度抑制剂，并且还显示出对寄生虫生长的中度抑制。几种酶-抑制剂复合物的结构为改进抑制剂设计提供了基础。然而，我们发现某些 5'-尿素-α-胸苷类似物具有抗疟活性，其中PfTMPK 不是主要的作用方式。该系列的优化产生了具有有效抗疟活性的化合物（EC 50 = 28 nM；CC 50 = 29 μM）。
• [EN] DERIVATIVES OF PHENYL (THIO) UREA DEOXYTHYMIDINE AND USE THEREOF AS ANTIMALARIALS<br/>[FR] DÉRIVÉS DE PHÉNYL(THIO)URÉEDÉSOXYTHYMIDINE ET LEUR UTILISATION COMME ANTIPALUDIQUES
  申请人：UNIV DUNDEE

  公开号：WO2013014445A1

  公开（公告）日：2013-01-31

  Deoxythymidine derivatives according to formula (I) are disclosed. wherein: X may be O or S; and R1, R2, R3, R4 and R5 may each be independently selected from H, halo, C1-C6 alkyl, C1-C6 haloalkyl, nitro, phenyl, heteroaryl, substituted heteroaryl wherein the substituents may be C1-C6 alkyl or C1-C6 haloalkyl, benzyl, -CH2OAr, -OR6 and six-membered ring heterocyclic groups containing 1 or more O and/or N heteroatoms wherein any N heteroatom may be C1-C6 alkyl-substituted; and R6 may be selected from C1-C6 alkyl, phenyl, six-membered ring heterocyclic groups containing at least one O heteroatom, benzyl and substituted benzyl wherein the substituents may be halo, C1-C6 alkyl or C1-C6 alkoxy; R7 may be H or C1-C6 alkyl; and the stereochemistry of the bond depicted as 〰 is either α or β. Such derivatives have shown good inhibitory activity against malaria-causing parasites, e.g. Plasmodium falciparum, but have shown low levels of toxicity to human cells.

  根据公式（I），披露了脱氧胸苷衍生物。其中：X可以是O或S；R1、R2、R3、R4和R5可以分别独立地选择自H、卤素、C1-C6烷基、C1-C6卤代烷基、硝基、苯基、杂环芳基、取代的杂环芳基，其中取代基可以是C1-C6烷基或C1-C6卤代烷基、苄基、-CH2OAr、-OR6和含有1个或多个O和/或N杂原子的六元环杂环基团，其中任何N杂原子可以是C1-C6烷基取代的；R6可以选择自C1-C6烷基、苯基、含有至少一个O杂原子的六元环杂环基团、苄基和取代的苄基，其中取代基可以是卤素、C1-C6烷基或C1-C6烷氧基；R7可以是H或C1-C6烷基；而所示键的立体化学为α或β。这些衍生物已显示出对引起疟疾的寄生虫，如疟原虫（Plasmodium falciparum），具有良好的抑制活性，但对人类细胞的毒性水平较低。
• NON-NUCLEOSIDE ANTI-HEPACIVIRUS AGENTS AND USES THEREOF
  申请人：Boyd A. Vincent

  公开号：US20070021434A1

  公开（公告）日：2007-01-25

  The present dislcosure provides amide-based, non-nucleoside compounds having antiviral activity against Hepacivirus, such as hepatitis C virus (HCV), methods and intermediates for synthesizing such compounds, and methods of using the compounds in a variety of contexts, including in the treatment and prevention of viral infections. The present dislcosure also provides methods for identifying amide-based, non-nucleoside compounds having antiviral activity.

  本公开提供了基于酰胺的非核苷类化合物，具有抗Hepacivirus活性，例如丙型肝炎病毒（HCV），合成这类化合物的方法和中间体，以及在各种情境中使用这些化合物的方法，包括在治疗和预防病毒感染中的应用。本公开还提供了识别具有抗病毒活性的基于酰胺的非核苷类化合物的方法。
• COMPOSITIONS AND METHODS FOR TREATING HYPERPROLIFERATIVE DISEASE
  申请人：Cameron Dale Russell

  公开号：US20080171783A1

  公开（公告）日：2008-07-17

  The present disclosure provides amide-based, non-nucleoside compounds having an inhibitory activity against endogenous polymerases, such as polymerase alpha and polymerase gamma. This disclosure further provides uses of treating hyperproliferative diseases or disorders, such as benign or malignant neoplasms, and more specifically cancers that are sensitive to inhibition of polymerase alpha and polymerase gamma.

  本公开提供了基于酰胺的非核苷类化合物，具有对内源聚合酶（如聚合酶α和聚合酶γ）的抑制活性。本公开进一步提供了用于治疗过度增殖性疾病或疾病的用途，例如良性或恶性肿瘤，更具体地是对聚合酶α和聚合酶γ抑制敏感的癌症。
• 17-HYDROXY-17-PENTAFLUORETHYL-ESTRA-4,9(10)-DIEN-11-ARYL DERIVATIVES, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF FOR TREATING DISEASES
  申请人：Klar Ulrich

  公开号：US20120258941A1

  公开（公告）日：2012-10-11

  The invention relates to 17-hydroxy-17-pentafluoroethylestra-4,9(10)-diene 11-aryl derivatives of the formula I with progesterone-antagonising action and to processes for preparation thereof, to use thereof for treatment and/or prophylaxis of disorders and to the use thereof for production of medicaments for treatment and/or prophylaxis of disorders, especially of fibroids of the uterus (myomas, uterine leiomyomas), endometriosis, heavy menstrual bleeds, meningiomas, hormone-dependent breast cancers and complaints associated with the menopause, or for fertility control and emergency contraception.

  该发明涉及具有孕酮拮抗作用的式I的17-羟基-17-五氟乙基雌二烯-4,9(10)-二烯-11-芳基衍生物，以及其制备方法，用于治疗和/或预防疾病的用途，以及用于制备治疗和/或预防疾病的药物，特别是用于子宫纤维瘤（子宫肌瘤、子宫平滑肌瘤）、子宫内膜异位症、月经过多、脑膜瘤、激素依赖性乳腺癌和与绝经期相关的不适症状，或用于生育控制和紧急避孕。