1-tert-butyl 4-methyl 4-benzylpiperidine-1,4-dicarboxylate | 741687-06-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 1-tert-butyl 4-methyl 4-benzylpiperidine-1,4-dicarboxylate
• 英文别名: 4-benzylpiperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-methyl ester；methyl 1-tert-butoxycarbonyl-4-phenylmethyl-piperidine-4-carboxylate；N-Boc-4-benzyl-4-piperidinecarboxylic methyl ester；1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
• CAS: 741687-06-9
• 化学式: C₁₉H₂₇NO₄
• 分子量: 333.428
• InChiKey: ZFZKFNAIFIYOPD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-tert-butyl 4-methyl 4-benzylpiperidine-1,4-dicarboxylate 在 盐酸 作用下， 以 甲醇 为溶剂， 生成 methyl 4-phenylmethyl-piperidine-4-carboxylate hydrochloride
  参考文献：
  名称：

  WO2006/86609

  摘要：

  公开号：
• 作为产物：
  描述：

  溴甲苯 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 六甲基磷酰三胺 、 hexanes 为溶剂， 反应 21.0h， 以63%的产率得到1-tert-butyl 4-methyl 4-benzylpiperidine-1,4-dicarboxylate
  参考文献：
  名称：

  WO2007/125321

  摘要：

  公开号：

文献信息

• Facile synthesis of 4-substituted-4-aminopiperidine derivatives, the key building block of piperazine-based CCR5 antagonists
  作者：Xiao-Hua Jiang、Yan-Li Song、Ya-Qiu Long

  DOI：10.1016/j.bmcl.2004.05.014

  日期：2004.7

  piperazino-piperidine based CCR5 antagonist in a highly convergent manner free of using toxic reagents such as diethylaluminum cyanide. The concise synthesis of a potent bioavailable CCR5 antagonist as HIV-1 entry inhibitor, Sch-350634 (1) was accomplished in excellent yield using N'-Boc-4-methyl-4-aminopiperidine 5a as a smart building block. The new methodology provides a facile and practical access to the p

  4-取代的4-氨基哌啶是在许多生物活性化合物中发现的有趣的结构基序。描述了一种有效且方便的合成4-不同取代的4-氨基哌啶衍生物的方法，该方法以异戊二烯酸酯为起始原料，Curtius重排为关键步骤。异壬基甲酸酯的烷基化可以在哌啶环的4位上引入各种取代基。有了这个关键的组成部分，我们就能够以高度收敛的方式高效合成基于哌嗪子-哌啶的CCR5拮抗剂，而无需使用有毒的试剂，例如二乙基氰化铝。使用N'-Boc-4-甲基-4-氨基哌啶5a作为智能结构单元，可以高效完成作为HIV-1进入抑制剂的有效生物利用CCR5拮抗剂Sch-350634（1）的简明合成。
• Pyridine, pyrimidine, quinoline, quinazoline, and naphthalene urotensin-II receptor antagonists
  申请人：Wu Chengde

  公开号：US20050054850A1

  公开（公告）日：2005-03-10

  The present invention relates to urotensin II receptor antagonists, pharmaceutical compositions containing them and their use.

  本发明涉及尿苷II受体拮抗剂，含有它们的药物组合物以及它们的用途。
• Efficient synthesis and identification of novel propane-1,3-diamino bridged CCR5 antagonists with variation on the basic center carrier
  作者：Xing Fan、Hu-Shan Zhang、Li Chen、Ya-Qiu Long

  DOI：10.1016/j.ejmech.2010.03.003

  日期：2010.7

  perazine-bridged CCR5 antagonists were designed and synthesized via an efficient convergent synthesis strategy, with focus on the optimal choice of the basic center carrier structure. Significantly, the 4-amino-4-methylpiperidine bridged 1-acyl-1,3-propanediamine compounds were identified as a new class of nanomolar CCR5 antagonists, providing an efficient approach and novel scaffolds for further development

  通过采用基于药效团的设计和特权片段的重组，通过有效的聚合合成策略设计并合成了一系列哌啶-/-托帕烷-/哌嗪-桥连的CCR5拮抗剂，重点是基本中心载体结构的最佳选择。重要的是，4-氨基-4-甲基哌啶桥联的1-酰基-1,3-丙二胺化合物被确定为一类新型的纳摩尔CCR5拮抗剂，为有效开发CCR5抑制剂提供了有效的方法和新颖的支架。
• Ortho-Condensed Pyridine and Pyrimidine Derivatives (e.g., Purines) as Protein Kinases Inhibitors
  申请人：Berdini Valerio

  公开号：US20090247538A1

  公开（公告）日：2009-10-01

  The invention provides a compound for use as a protein kinase B inhibitor, the compound being a compound of the formula (I) or salts, solvates, tautomers or N-oxides thereof, wherein T is N or CR 5 ; J 1 -J 2 is N═C(R 6 ), (R 7 )C═N, (R 8 )N—C(O), (R 8 ) 2 C—C(O), N═N or (R 7 )C═C(R 6 ); E is a monocyclic carbocyclic or heterocyclic group of 5 or 6 ring members, the heterocyclic group containing up to 3 heteroatoms selected from O, N and S; Q 1 is a bond or a saturated C 1-3 hydrocarbon linker group, one of the carbon atoms in the linker group being optionally be replaced by an oxygen or nitrogen atom, or an adjacent pair of carbon atoms may be replaced by CONR q or NR q CO where R q is hydrogen or methyl, or R q is a C 1-4 alkylene chain linked to R 1 or a carbon atom of Q 1 to form a cyclic moiety; and wherein the carbon atoms of the linker group Q 1 may optionally bear one or more substituents selected from fluorine and hydroxy; Q 2 is a bond or a saturated hydrocarbon linker group containing from 1 to 3 carbon atoms, wherein one of the carbon atoms in the linker group may optionally be replaced by an oxygen or nitrogen atom; and wherein the carbon atoms of the linker group may optionally bear one or more substituents selected from fluorine and hydroxy, provided that the hydroxy group when present is not located at a carbon atom a with respect to the G group; and provided that when E is aryl or heteroaryl, then Q 2 is other than a bond; G is hydrogen, NR 2 R, OH or SH provided that when E is aryl or heteroaryl and Q 2 is a bond, then G is hydrogen; R 1 is hydrogen or an aryl or heteroaryl group, with the proviso that when R 1 is hydrogen and G is NR 2 R 3 , then Q 2 is a bond; and R 2 , R 3 , R 4 , R 6 and R 8 are as defined in the claims.

  本发明提供了一种用作蛋白激酶B抑制剂的化合物，该化合物是公式（I）的化合物或其盐、溶剂化物、互变异构体或N-氧化物，其中T为N或CR5；J1-J2为N═C(R6)、(R7)C═N、(R8)N—C(O)、(R8)2C—C(O)、N═N或(R7)C═C(R6)；E为5或6个环成员的单环碳环或杂环基团，所述杂环基团中含有最多3个选自O、N和S的杂原子；Q1为键或饱和的C1-3碳氢化合物连接基团，连接基团中的一个碳原子可以被氧或氮原子取代，或者相邻的一对碳原子可以被CONRq或NRqCO取代，其中Rq为氢或甲基，或者Rq为C1-4烷基链，与R1或Q1的一个碳原子连接形成环状基团；连接基团Q1的碳原子可以选择地带有一个或多个氟和羟基取代基；Q2为键或含有1至3个碳原子的饱和碳氢化合物连接基团，其中连接基团中的一个碳原子可以选择地被氧或氮原子取代；连接基团的碳原子可以选择地带有一个或多个氟和羟基取代基团，但当羟基存在时，不得位于与G基团相对的碳原子a上；并且当E为芳基或杂芳基时，Q2不是键；G为氢、NR2R或OH或SH，但当E为芳基或杂芳基且Q2为键时，G为氢；R1为氢或芳基或杂芳基，但当R1为氢且G为NR2R3时，Q2为键；而R2、R3、R4、R6和R8如权利要求中所定义。
• PURINE AND DEAZAPURINE DERIVATIVES AS PHARMACEUTICAL COMPOUNDS
  申请人：Davies Thomas Glanmor

  公开号：US20100022564A1

  公开（公告）日：2010-01-28

  The invention provides a compound of the formula (I) or salts, solvates, tautomers or N-oxides thereof, wherein T is N or CR 5 ; J 1 -J 2 is N═C(R 6 ), (R 7 )C═N, (R 8 )N—C(O), (R 8 ) 2 C—C(O), N═N or (R 7 )C═C(R 6 ); E is a monocyclic carbocyclic or heterocyclic group of 5 or 6 ring members, the heterocyclic group containing up to 3 heteroatoms selected from O, N and S; Q 1 is a bond or a saturated C 1-3 hydrocarbon linker group, one of the carbon atoms in the linker group being optionally be replaced by an oxygen or nitrogen atom, or an adjacent pair of carbon atoms may be replaced by CONR q or NR q CO where R q is hydrogen or methyl, or R q is a C 1-4 alkylene chain linked to R 1 or a carbon atom of Q 1 to form a cyclic moiety; and wherein the carbon atoms of the linker group Q 1 may optionally bear one or more substituents selected from fluorine and hydroxy; Q 2 is a bond or a saturated hydrocarbon linker group containing from 1 to 3 carbon atoms, wherein one of the carbon atoms in the linker group may optionally be replaced by an oxygen or nitrogen atom; and wherein the carbon atoms of the linker group may optionally bear one or more substituents selected from fluorine and hydroxy, provided that the hydroxy group when present is not located at a carbon atom α with respect to the G group; and provided that when E is aryl or heteroaryl, then Q 2 is other than a bond; G is hydrogen, NR 2 R 3 , OH or SH provided that when E is aryl or heteroaryl and Q 2 is a bond, then G is hydrogen; R 1 is hydrogen or an aryl or heteroaryl group, with the proviso that when R 1 is hydrogen and G is NR 2 R 3 , then Q 2 is a bond; and R 2 , R 3 R 4 , R 6 and R 8 are as defined in the claims, wherein the compound is for use in: (a) the treatment or prophylaxis of a disease or condition in which the modulation (e.g. inhibition) of ROCK kinase or protein kinase P70S6K is indicated; and/or (b) the treatment of a subject or patient population in which the modulation (e.g. inhibition) of ROCK kinase or protein kinase P70S6K is indicated.

  本发明提供了化合物(I)或其盐、溶剂化物、互变异构体或N-氧化物，其中T为N或CR5；J1-J2为N═C(R6)、(R7)C═N、(R8)N—C(O)、(R8)2C—C(O)、N═N或(R7)C═C(R6)；E为由5个或6个环成的单环碳环或杂环基团，其中杂环基团中最多含有3个从O、N和S中选择的杂原子；Q1为键或饱和的C1-3烃基连接基团，其中连接基团中的一个碳原子可以选择性地被氧或氮原子替换，或者相邻的一对碳原子可以被CONRq或NRqCO替换，其中Rq为氢或甲基，或者Rq为C1-4烷基链，与R1或Q1的碳原子连接形成环状结构；连接基团Q1的碳原子可以选择性地带有一个或多个氟和羟基取代基；Q2为键或含有1至3个碳原子的饱和烃基连接基团，其中连接基团中的一个碳原子可以选择性地被氧或氮原子替换；连接基团的碳原子可以选择性地带有一个或多个氟和羟基取代基团，但当羟基取代基团存在时，不得位于与G基团相对的α碳原子上；当E为芳基或杂芳基时，Q2不是键；G为氢、NR2R3、OH或SH，但当E为芳基或杂芳基且Q2为键时，G为氢；R1为氢或芳基或杂芳基基团，但当R1为氢且G为NR2R3时，Q2为键；R2、R3、R4、R6和R8如权利要求所定义，其中该化合物用于：(a)治疗或预防需要调节（例如抑制）ROCK激酶或蛋白激酶P70S6K的疾病或病情；和/或(b)治疗需要调节（例如抑制）ROCK激酶或蛋白激酶P70S6K的受试者或患者群体。