2-甲氧基-5-(5-三氟甲基四唑-1-基)-苯甲醛 | 168267-11-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-甲氧基-5-(5-三氟甲基四唑-1-基)-苯甲醛
• 英文名称: 2-methoxy-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzaldehyde
• 英文别名: 2-methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)-benzaldehyde；2-methoxy-5-(5-trifluoromethyltetrazole-1-yl)benzaldehyde；2-methoxy-5-(5-trifuoromethyl-tetrazol-1-yl)-benzaldehyde；2-Methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde
• CAS: 168267-11-6
• 化学式: C₁₀H₇F₃N₄O₂
• 分子量: 272.186
• InChiKey: YQNRPEFJKQVSNX-UHFFFAOYSA-N

物化性质

• 沸点：
  374.9±52.0 °C(Predicted)
• 密度：
  1.52±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  69.9
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  cis-(+/-)-2-phenylpiperidin-3-ylamine 、 2-甲氧基-5-(5-三氟甲基四唑-1-基)-苯甲醛 在 三乙酰氧基硼氢化钠 作用下， 生成 vofopitant
  参考文献：
  名称：

  Tetrazole NK1 receptor antagonists: The identification of an exceptionally potent orally active antiemetic compound

  摘要：

  The medicinal chemistry strategy is described which led to the identification of GR205171, an orally active non-peptide neurokinin-1 receptor antagonist that is the most potent broad-spectrum antiemetic agent reported to date. (C) 1996 Elsevier Science Ltd.

  DOI：

  10.1016/0960-894x(96)00163-1
• 作为产物：
  描述：

  1-(3-iodo-4-methoxyphenyl)-5-(trifluoromethyl)-1H-tetrazole 在 copper(l) iodide 、 sodium hypophosphite 、 镍 作用下， 以 吡啶 、 N-甲基吡咯烷酮 、 水 、 溶剂黄146 为溶剂， 反应 71.0h， 生成 2-甲氧基-5-(5-三氟甲基四唑-1-基)-苯甲醛
  参考文献：
  名称：

  Synthesis of carbon-14 labelled NK-1 receptor antagonists GR203040 and GR205171

  摘要：

  Syntheses of carbon-14 labelled versions of NK-1 receptor antagonists GR203040 and GR205171 are described. The carbon-14 atoms were introduced by palladium (0) catalysed cyanation of iodoaromatic substrates.

  DOI：

  10.1002/(sici)1099-1344(200001)43:1<29::aid-jlcr288>3.0.co;2-r

文献信息

• [EN] NOVEL PIPERIDINE COMPOUND<br/>[FR] NOUVEAU COMPOSE DE PIPERIDINE
  申请人：TANABE SEIYAKU CO

  公开号：WO2003099787A1

  公开（公告）日：2003-12-04

  The present invention provides a novel piperidine compound of the formula [I]: wherein Ring A represents an optionally substituted benzene ring, Ring B represents an optionally substituted benzene ring, R1 represents an optionally substituted alkyl group, an optionally substituted hydroxyl group, etc., or a group of the formula: (a) wherein R11 and R12 are the same or different, and each represents hydrogen atom, a substituted carbonyl group, a substituted sulfonyl group, an optionally substituted alkyl group, etc., R2 represents hydrogen atom, etc., Z represents oxygen atom or a group represented by -N(R3)-, R3 represents hydrogen atom or an alkyl group, etc., R4 represents hydrogen atom or an alkyl group, etc.,or a pharmaceutically acceptable salt thereof.

  本发明提供了一种新型哌啶化合物，其化学式为[I]：其中环A代表可选择取代的苯环，环B代表可选择取代的苯环，R1代表可选择取代的烷基团，可选择取代的羟基团等，或者化学式的一个基团：(a)其中R11和R12相同或不同，每个代表氢原子，取代的羰基团，取代的磺酰基团，可选择取代的烷基团等，R2代表氢原子等，Z代表氧原子或由-N(R3)-表示的基团，R3代表氢原子或烷基团等，R4代表氢原子或烷基团等，或其药学上可接受的盐。
• Piperidine derivative and use thereof
  申请人：Ikeura Yoshinori

  公开号：US20060142337A1

  公开（公告）日：2006-06-29

  The present invention provides a compound represented by the formula: wherein Ar is an aryl group optionally having substituents, R is a C 1-6 alkyl group, R 1 is a hydrogen atom, a hydrocarbon group optionally having substituents, an acyl group or a heterocyclic group optionally having substituents, X is an oxygen atom or an imino group optionally having substituents, ring A is a piperidine ring optionally further having substituents, and ring B is a benzene ring having substituents, or a salt thereof, and an agent for the prophylaxis or treatment of lower urinary tract abnormality and the like, which contains the compound.

  本发明提供了一种由以下公式表示的化合物： 其中Ar是一个芳基基团，可选地具有取代基，R是一个C1-6烷基基团，R1是一个氢原子，一个可选地具有取代基的烃基团，酰基团或杂环基团，X是一个氧原子或一个可选地具有取代基的亚胺基团，环A是一个哌啶环，可选地进一步具有取代基，环B是一个苯环，具有取代基，或其盐，以及含有该化合物的预防或治疗下尿道异常等的药剂。
• Piperidine derivative crystal, process for producing the same, and use
  申请人：Ikeura Yoshinori

  公开号：US20060241145A1

  公开（公告）日：2006-10-26

  The present invention provides a piperidine derivative having antagonistic action for tachykinin receptors and the like, a crystal thereof, and an agent for the prophylaxis or treatment of diseases including lower urinary tract disease and the like, which contains the derivative. Specifically, the present invention provides an optically active compound represented by the formula (I): wherein each symbol is as defined in the specification, and a salt thereof.

  本发明提供了一种对缓激肽受体等具有拮抗作用的哌啶衍生物，其晶体以及包含该衍生物的用于预防或治疗包括下尿路疾病等疾病的药剂。具体地，本发明提供了由下式（I）表示的光学活性化合物： 其中每个符号如规范中定义的那样，以及其盐。
• Design, structure–activity relationship, and highly efficient asymmetric synthesis of 3-phenyl-4-benzylaminopiperidine derivatives as novel neurokinin-1 receptor antagonists
  作者：Junya Shirai、Takeshi Yoshikawa、Masayuki Yamashita、Yasuharu Yamamoto、Makiko Kawamoto、Naoki Tarui、Izumi Kamo、Tadatoshi Hashimoto、Yoshinori Ikeura

  DOI：10.1016/j.bmc.2011.08.070

  日期：2011.11

  We synthesized a series of novel 3-phenyl-4-benzylaminopiperidine derivatives that were identified as potent tachykinin NK1 receptor antagonists by structural modification of the 3-benzhydrylpiperidone derivative through high-throughput screening. N-2-[(3R,4S)-4-(2-Methoxy-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzyl}amino)-3-phenyl-1-piperidinyl]-2-oxoethyl}acetamide ((+)-39) was found to be one

  我们合成了一系列新颖的3-苯基-4-苄基氨基哌啶衍生物，这些衍生物通过通过高通量筛选对3-苯甲酰基哌啶酮衍生物进行结构修饰而被鉴定为有效的速激肽NK 1受体拮抗剂。N- 2-[（3 R，4 S）-4-（2-甲氧基-5- [5-（三氟甲基）-1] H-四唑-1-基]苄基}氨基）-3-苯基-1 -哌啶基] -2-氧代乙基}乙酰胺（（+）- 39）被发现是最有效的速激肽NK 1受体拮抗剂，具有高代谢稳定性。通过动态动力学拆分实现了（+）- 39的高效不对称合成。
• Benzhydryl derivatives
  申请人：——

  公开号：US20030176430A1

  公开（公告）日：2003-09-18

  A compound of the formula (I): in which Z, R 1 , R 2 , R 8 , R 10 , R 11 , R 12 , R 13 and R 14 are each as defined in the description, or a salt thereof. The object compound of the present invention has pharmacological activities such as Tachykinin antagonism, and is useful for manufacture of a medicament for treating or preventing Tachykinin-mediated diseases.

  公式（I）的化合物：其中Z、R1、R2、R8、R10、R11、R12、R13和R14如描述中所定义，或其盐。本发明的目标化合物具有如Tachykinin拮抗等药理活性，并可用于制备用于治疗或预防Tachykinin介导疾病的药物。