4-异氰酰-1-(三氟乙酰)哌啶 | 493036-44-5

• 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: 4-异氰酰-1-(三氟乙酰)哌啶
• 英文名称: 2,2,2-trifluoro-1-(4-isocyanatopiperidin-1-yl)ethan-1-one
• 英文别名: 2,2,2-trifluoro-1-(4-isocyanato-1-piperidyl)ethanone；4-isocyanato-1-trifluoroacetyl piperidine；N-(trifluoroacetyl)-piperidine-4-yl isocyanate；1-trifluoroacetylpiperidine-4-isocyanate；2,2, 2-trifluoro-1-(4-isocyanatopiperidin-1-yl)ethanone；4-Isocyanato-1-(trifluoroacetyl)piperidine；2,2,2-trifluoro-1-(4-isocyanatopiperidin-1-yl)ethanone
• CAS: 493036-44-5
• 化学式: C₈H₉F₃N₂O₂
• mdl: MFCD03424490
• 分子量: 222.167
• InChiKey: ORDNMLVALJVJIZ-UHFFFAOYSA-N

物化性质

• 熔点：
  122～125℃
• 沸点：
  97～99℃/0.5mm
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  49.7
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2933399090

反应信息

• 作为反应物：
  描述：

  1H-pyrazole-3-carboxylic acid (2-chlorophenyl)amide 、 4-异氰酰-1-(三氟乙酰)哌啶 在 4-二甲氨基吡啶 作用下， 以 甲苯 为溶剂， 反应 24.0h， 生成 N3-(2-chlorophenyl)-N1-(1-(2,2,2-trifluoroacetyl)piperidin-4-yl)-1H-pyrazole-1,3-dicarboxamide
  参考文献：
  名称：

  Pyrazole compounds useful in the treatment of inflammation

  摘要：

  提供了一个式子为(I)的化合物，其中R1，R2，R3，X和Y的含义详见说明，并且其药学上可接受的盐，这些化合物在治疗需要抑制脂氧合酶（例如15-脂氧合酶）活性的疾病中非常有用，特别是在治疗炎症方面。

  公开号：

  US20060183780A1

文献信息

• [EN] COMPOUNDS AND METHODS FOR CD73 MODULATION AND INDICATIONS THEREFOR<br/>[FR] COMPOSÉS ET PROCÉDÉS DE MODULATION DE CD73 ET LEURS INDICATIONS
  申请人：PLEXXIKON INC

  公开号：WO2021113625A1

  公开（公告）日：2021-06-10

  Disclosed are compounds of Formula I: or a pharmaceutically acceptable salt, a solvate, a tautomer, a stereoisomer or a deuterated analog thereof, wherein R1, R2, R3, A, L, and G are as described in any of the embodiments described in this disclosure; compositions thereof; and uses thereof.

  揭示了Formula I的化合物：或其药用可接受盐、溶剂化合物、互变异构体、立体异构体或氘代谢物，其中R1、R2、R3、A、L和G如本公开说明书中的任何实施例中所描述；以及这些化合物的组合物和用途。
• [EN] AMINOPYRIMIDINE DERIVATIVES AS JNK INHIBITORS<br/>[FR] DERIVES D'AMINOPYRIMIDINE EN TANT QU'INHIBITEURS DE LA JNK
  申请人：CELLTECH R&D LTD

  公开号：WO2006038001A1

  公开（公告）日：2006-04-13

  A compound of formula (I) or a pharmaceutically acceptable salt, solvate or N-­oxide thereof: wherein A represents a pyrrole, pyrazole, imidazole or triazole ring; B represents a benzene, pyridine or pyrimidine ring; M represents the residue of an azetidine, pyrrolidine or piperidine ring; E represents a covalent bond or an optionally substituted straight or branched alkylene chain containing from 1 to 4 carbon atoms; Z represents hydrogen, -CORa, -C02Rb, -CONKc Rd, -CONRcORb, -COCO2Rb, - COCONRcRd, -COCH2NRcRd, -COCH2NRcCONKcRd, COCH2NRcCO2Rb, -NRcCORa, - NRcCO2Rb, -NRcCONRcRd, -S02Re, -SO2NRcRd or -SO2NRcC02Rb; or Z represents an optionally substituted phenyl, heteroaryl or C3-7 heterocycloalkyl group; R1 and R2 independently represent hydrogen, halogen, cyano, nitro, C1-6 alkyl, trifluoromethyl, hydroxy, C1-6 alkoxy, difluoromethoxy, trifluoromethoxy, C1-6 alkylsulphonyl, amino, C1-6 alkylamino, di(C1-6)alkylamino, aminocarbonyl or C2-6 alkoxycarbonyl; R3 represents hydrogen, C1-6 alkyl, -CH2CONRcRd or -SO2Re; R4 represents hydrogen, C1-6 alkoxy, oxo, -CO2Rb or -CONKcRd. The compounds of the present invention are potent inhibitors of JNK.

  式（I）的化合物或其药学上可接受的盐、溶剂或N-氧化物：其中A代表吡咯、吡唑、咪唑或三唑环；B代表苯、吡啶或嘧啶环；M代表氮杂环丙烷、吡咯丙烷或哌啶环的残基；E代表共价键或含有1至4个碳原子的可选取代的直链或支链烷基链；Z代表氢、-CORa、-C02Rb、-CONKcRd、-CONRcORb、-COCO2Rb、-COCONRcRd、-COCH2NRcRd、-COCH2NRcCONKcRd、COCH2NRcCO2Rb、-NRcCORa、-NRcCO2Rb、-NRcCONRcRd、-S02Re、-SO2NRcRd或-SO2NRcC02Rb；或Z代表可选取代的苯基、杂环芳基或C3-7杂环烷基基团；R1和R2独立地代表氢、卤素、氰基、硝基、C1-6烷基、三氟甲基、羟基、C1-6烷氧基、二氟甲氧基、三氟甲氧基、C1-6烷基磺酰基、氨基、C1-6烷基氨基、二(C1-6)烷基氨基、氨基甲酰基或C2-6烷氧羰基；R3代表氢、C1-6烷基、-CH2CONRcRd或-SO2Re；R4代表氢、C1-6烷氧基、氧代、-CO2Rb或-CONKcRd。本发明的化合物是JNK的有效抑制剂。
• [EN] SUBSTITUTED AMINO HETEROCYCLES AS VR-1 ANTAGONISTS FOR TREATING PAIN<br/>[FR] AMINO-HETEROCYCLES SUBSTITUES EN TANT QU'ANTAGONISTES DU VR-1 POUR TRAITER LA DOULEUR
  申请人：MERCK SHARP & DOHME

  公开号：WO2004074290A1

  公开（公告）日：2004-09-02

  The present invention provides compounds of formula I: in which: one of T1 and T4 is N and the other is C; T2 and T3 are independently N or C(CH2)nR2; X, Y and Z are independently N or C(CH2)nR3; R1 is Ar1 or R1 is C1-6alkyl optionally substituted with one or two groups Ar1; Ar1 is an optionally substituted cyclohexyl, piperidinyl, piperazinyl, morpholinyl, adamantyl, phenyl, naphthyl, a six-membered heteroaromatic ring containing one, two or three nitrogen atoms, a five-membered heteroaromatic ring containing one, two, three or four heteroatoms chosen from O, N and S, at most one O or S atom being present, or a nine- or ten-membered bicyclic heteroaromatic ring in which phenyl or a six-membered heteroaromatic ring as defined above is fused to a six-or five-membered heteroaromatic ring as defined above; Ar is an optionally substituted phenyl, a six-membered heteroaromatic ring containing one, two or three nitrogen atoms or a five-membered heteroaromatic ring containing one, two, three or four heteroatoms chosen from O, N and S, at most one heteroatom being O or S, Ar being optionally substituted by one, two or three groups chosen from halogen, CF3, OCF3, C1-6alkyl, C2-6alkenyl, C2-6alkynyl, nitro, cyano, isonitrile, hydroxy, C1-6alkoxy, C1-6alkylthio, -NR6R7, -CONR6R7, -COH, CO2H, C1-6alkoxycarbonyl, haloC1-6alkyl, hydroxyC1-6alkyl, aminoC1-6alkyl, C1-6alkylcarbonyl and a five-membered heteroaromatic ring containing one, two, three or four heteroatoms chosen from O, N and S, at most one heteroatom being O or S, optionally substituted by C1-6alkyl, halogen, amino, hydroxy or cyano; or a pharmaceutically acceptable salt thereof as a VR-1 ligand; pharmaceutical compositions comprising it; its use in therapy; use of it in the manufacture of a medicament to treat pain; and methods of treating subjects suffering from pain.

  本发明提供了式I的化合物：其中：T1和T4中的一个是N，另一个是C; T2和T3独立地是N或C（CH2）nR2; X，Y和Z独立地是N或C（ ）nR3; R1是Ar1或R1是C1-6烷基，可选地取代一个或两个Ar1基团; Ar1是可选取代的环己基，哌啶基，哌嗪基，吗啉基，金刚烷基，苯基，萘基，一个六元杂环芳香环，其中含有一个，两个或三个氮原子，一个五元杂环芳香环，其中选择了一个，两个，三个或四个杂原子从O，N和S中选择，最多只有一个O或S原子存在，或一个九元或十元的双环杂芳香环，其中苯基或上述定义的六元杂环芳香环与上述定义的六元或五元杂环芳香环融合; Ar是可选取代的苯基，一个含有一个，两个或三个氮原子的六元杂环芳香环或一个含有一个，两个，三个或四个从O，N和S中选择的杂原子的五元杂环芳香环，最多只有一个杂原子是O或S，Ar可选地取代由卤素，CF3，O ，C1-6烷基，C2-6烯基，C2-6炔基，硝基，氰基，异腈基，羟基，C1-6烷氧基，C1-6烷基硫基，-NR6R7，-CONR6R7，-COH，CO2H，C1-6烷氧羰基，卤代C1-6烷基，羟基C1-6烷基，氨基C1-6烷基，C1-6烷基羰基和一个含有一个，两个，三个或四个从O，N和S中选择的杂原子的五元杂环芳香环，最多只有一个杂原子是O或S，可选地被C1-6烷基，卤素，氨基，羟基或氰基取代;或其药学上可接受的盐作为VR-1配体;包含它的制药组合物;其在治疗中的用途;将其用于制造治疗疼痛的药物;以及治疗患有疼痛的受试者的方法。
• PYRROLOTRIAZINE KINASE INHIBITORS
  申请人：Chen Ping

  公开号：US20070149534A1

  公开（公告）日：2007-06-28

  The present invention provides compounds of formula I and pharmaceutically acceptable salts thereof. The formula I compounds inhibit tyrosine kinase activity of Trk receptors such as TrkA, TrkB, TrkC or Flt-3 thereby making them useful as antiproliferative agents.

  本发明提供了公式I的化合物及其药学上可接受的盐。公式I的化合物抑制Trk受体的酪氨酸激酶活性，如TrkA、TrkB、TrkC或Flt-3，从而使它们作为抗增殖剂具有用途。
• [EN] PYRAZOLE COMPOUNDS USEFUL IN THE TREATMENT OF INFLAMMATION<br/>[FR] COMPOSES DE PYRAZOLE UTILISES DANS LE TRAITEMENT DE L'INFLAMMATION
  申请人：BIOLIPOX AB

  公开号：WO2004080999A1

  公开（公告）日：2004-09-23

  There is provided a compound of formula (I), wherein R1, R2, R3, X and Y have meanings given in the description, and pharmaceutically-acceptable salts thereof, which compounds are useful in the treatment of diseases in which inhibition of the activity of a lipoxygenase (e.g. 15-lipoxygenase) is desired and/or required, and particularly in the treatment of inflammation.

  提供了一个式（I）的化合物，其中R1、R2、R3、X和Y的含义如描述中所述，并且其药用盐，在这些化合物中，对于需要或希望抑制脂氧酶（例如15-脂氧酶）活性的疾病的治疗是有用的，特别是在炎症的治疗中。