tert-butyl 4-(1H-indazol-5-ylamino)-1-piperidinecarboxylate | 353560-61-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: tert-butyl 4-(1H-indazol-5-ylamino)-1-piperidinecarboxylate
• 英文别名: 4-(1H-Indazol-5-ylamino)-piperidine-1-carboxylic acid tert-butyl ester；tert-butyl 4-(1H-indazol-5-ylamino)piperidine-1-carboxylate
• CAS: 353560-61-9
• 化学式: C₁₇H₂₄N₄O₂
• mdl: MFCD28343794
• 分子量: 316.403
• InChiKey: SBTJICBHQXLEHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.529
• 拓扑面积：
  70.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(1H-indazol-5-ylamino)-1-piperidinecarboxylate 在 三氟乙酸 作用下， 以 氯仿 为溶剂， 反应 3.0h， 以93%的产率得到N-(1H-5-indazolyl)-N-(4-piperidyl)amine
  参考文献：
  名称：

  Design and synthesis of Rho kinase inhibitors (I)

  摘要：

  Several structurally unrelated scaffolds of the Rho kinase inhibitor were designed using pharmacophore information obtained from the results of a high-throughput screening and structural information from a homology model of Rho kinase. A docking simulation using the ligand-binding pocket of the Rho kinase model helped to comprehensively understand and to predict the structure-activity relationship of the inhibitors. This understanding was useful for developing new Rho kinase inhibitors of higher potency and selectivity. We identified several potent platforms for developing the Rho kinase inhibitors, namely, pyridine, 1H-indazole, isoquinoline, and phthalimide. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.02.025
• 作为产物：
  描述：

  N-Boc-4-羟基哌啶 在 吡啶硼烷 、 三甲基氨基磺酸 、 溶剂黄146 、 二甲基亚砜 、 三乙胺 作用下， 以 甲醇 为溶剂， 反应 36.0h， 生成 tert-butyl 4-(1H-indazol-5-ylamino)-1-piperidinecarboxylate
  参考文献：
  名称：

  Design and synthesis of Rho kinase inhibitors (I)

  摘要：

  Several structurally unrelated scaffolds of the Rho kinase inhibitor were designed using pharmacophore information obtained from the results of a high-throughput screening and structural information from a homology model of Rho kinase. A docking simulation using the ligand-binding pocket of the Rho kinase model helped to comprehensively understand and to predict the structure-activity relationship of the inhibitors. This understanding was useful for developing new Rho kinase inhibitors of higher potency and selectivity. We identified several potent platforms for developing the Rho kinase inhibitors, namely, pyridine, 1H-indazole, isoquinoline, and phthalimide. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.02.025

文献信息

• AMINOPIPERIDINYL DERIVATIVES AND USES THEREOF
  申请人：Iyer Pravin

  公开号：US20090247568A1

  公开（公告）日：2009-10-01

  This application discloses aminopiperidinyl compounds of generic Formulae I-II: or pharmaceutically acceptable salts thereof, wherein m, r, Q 1 , Q 2 , Q 3 , R, R a , R 1 , R 2a , R 2b , and R 3 are defined as described herein, useful for treatment of diseases associated with monoamine reuptake inhibitors. Also provided are pharmaceutical compositions, methods of using, and methods of preparing the compounds.

  本申请公开了一种氨基哌啶基化合物，其通用化学式为I-II：或其药用可接受盐，其中m、r、Q1、Q2、Q3、R、Ra、R1、R2a、R2b和R3的定义如本文所述，用于治疗与单胺再摄取抑制剂相关的疾病。还提供了药物组合物、使用方法和化合物制备方法。
• Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors
  作者：Matthew C. Lucas、David S. Carter、Hai-Ying Cai、Eun Kyung Lee、Ryan C. Schoenfeld、Sandra Steiner、Marzia Villa、Robert J. Weikert、Pravin S. Iyer

  DOI：10.1016/j.bmcl.2009.06.076

  日期：2009.8

  A variety of novel aminoheterocycle scaffolds as selective monoamine reuptake inhibitors have been prepared and one of these scaffolds is achiral. The main elements responsible for hERG channel, CYP2D6 and CYP3A4 inhibition were identified. (C) 2009 Elsevier Ltd. All rights reserved.
• US8093285B2
  申请人：——

  公开号：US8093285B2

  公开（公告）日：2012-01-10
• [EN] AMINOPIPERIDINYL DERIVATIVES AND USES THEREOF<br/>[FR] DÉRIVÉS AMINOPIPÉRIDINYLE ET LEURS UTILISATIONS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2009118254A1

  公开（公告）日：2009-10-01

  This application discloses aminopiperidinyl compounds of generic Formulae (I) and (II) or pharmaceutically acceptable salts thereof, wherein m, r, Q1, Q2, Q3, R, Ra, R1, R2a, R2b, and R3 are defined as described herein, useful for treatment of diseases associated with monoamine reuptake inhibitors. Also provided are pharmaceutical compositions, methods of using, and methods of preparing the compounds.
• Design and synthesis of Rho kinase inhibitors (I)
  作者：Atsuya Takami、Masayuki Iwakubo、Yuji Okada、Takehisa Kawata、Hideharu Odai、Nobuaki Takahashi、Kazutoshi Shindo、Kaname Kimura、Yoshimichi Tagami、Mika Miyake、Kayoko Fukushima、Masaki Inagaki、Mutsuki Amano、Kozo Kaibuchi、Hiroshi Iijima

  DOI：10.1016/j.bmc.2004.02.025

  日期：2004.5

  Several structurally unrelated scaffolds of the Rho kinase inhibitor were designed using pharmacophore information obtained from the results of a high-throughput screening and structural information from a homology model of Rho kinase. A docking simulation using the ligand-binding pocket of the Rho kinase model helped to comprehensively understand and to predict the structure-activity relationship of the inhibitors. This understanding was useful for developing new Rho kinase inhibitors of higher potency and selectivity. We identified several potent platforms for developing the Rho kinase inhibitors, namely, pyridine, 1H-indazole, isoquinoline, and phthalimide. (C) 2004 Elsevier Ltd. All rights reserved.