4-[2-methyl-3-(2-methylsulfanyl-pyrimidin-4-yl)-4-oxo-4-(3-trifluoromethyl-phenyl)-butyryl]-piperidine-l-carboxylic acid benzyl ester | 786705-11-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-[2-methyl-3-(2-methylsulfanyl-pyrimidin-4-yl)-4-oxo-4-(3-trifluoromethyl-phenyl)-butyryl]-piperidine-l-carboxylic acid benzyl ester
• 英文别名: 4-[2-Methyl-3-(2-methylsulfanyl-pyrimidin-4-yl)-4-oxo-4-(3-trifluoromethylphenyl)-butyryl]-piperidine-1-carboxylic acid benzyl ester；benzyl 4-[2-methyl-3-(2-methylsulfanylpyrimidin-4-yl)-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]piperidine-1-carboxylate
• CAS: 786705-11-1
• 化学式: C₃₀H₃₀F₃N₃O₄S
• 分子量: 585.647
• InChiKey: DYLSBINFECFAMW-UHFFFAOYSA-N

物化性质

• 沸点：
  686.8±55.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  41
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  115
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  4-[2-methyl-3-(2-methylsulfanyl-pyrimidin-4-yl)-4-oxo-4-(3-trifluoromethyl-phenyl)-butyryl]-piperidine-l-carboxylic acid benzyl ester 在 肼 作用下， 以 乙醇 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  [EN] 3-PHENYL-4- (PYRIMIDIN-2-YL) -6- (PIPERIDIN-4-YL) DERIVATIVES AND RELATED COMPOUNDS AS TNF-ALPHA AND IL-1 INHIBITORS FOR THE TREATMENT OF INFLAMMATIONS
  [FR] COMPOSES HETEROCYCLIQUES SUBSTITUES ET LEURS PROCEDES D'UTILISATION

  摘要：

  公开号：

  WO2004094379A3
• 作为产物：
  描述：

  4-(2-bromo-propionyl)-piperidine-1-carboxylic acid benzyl ester 、 2-(2-Methylsulfanylpyrimidin-4-yl)-1-(3-trifluoromethylphenyl)ethanone 在 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 、 二甲基亚砜 为溶剂， 反应 0.75h， 生成 4-[2-methyl-3-(2-methylsulfanyl-pyrimidin-4-yl)-4-oxo-4-(3-trifluoromethyl-phenyl)-butyryl]-piperidine-l-carboxylic acid benzyl ester
  参考文献：
  名称：

  [EN] 3-PHENYL-4- (PYRIMIDIN-2-YL) -6- (PIPERIDIN-4-YL) DERIVATIVES AND RELATED COMPOUNDS AS TNF-ALPHA AND IL-1 INHIBITORS FOR THE TREATMENT OF INFLAMMATIONS
  [FR] COMPOSES HETEROCYCLIQUES SUBSTITUES ET LEURS PROCEDES D'UTILISATION

  摘要：

  公开号：

  WO2004094379A3

文献信息

• Substituted heterocyclic compounds and methods of use
  申请人：Amgen Inc.

  公开号：US20040254178A1

  公开（公告）日：2004-12-16

  The present invention relates to compounds having the general formula 1 or a pharmaceutically acceptable salt thereof. Also included is a method of treatment of inflammation, rheumatoid arthritis, Pagets disease, osteoporosis, multiple myeloma, uveititis, acute or chronic myelogenous leukemia, pancreatic &bgr; cell destruction, osteoarthritis, rheumatoid spondylitis, gouty arthritis, inflammatory bowel disease, adult respiratory distress syndrome (ARDS), psoriasis, Crohn's disease, allergic rhinitis, ulcerative colitis, anaphylaxis, contact dermatitis, asthma, muscle degeneration, cachexia, Reiter's syndrome, type I diabetes, type II diabetes, bone resorption diseases, graft vs. host reaction, Alzheimer's disease, stroke, myocardial infarction, ischemia reperfusion injury, atherosclerosis, brain trauma, multiple sclerosis, cerebral malaria, sepsis, septic shock, toxic shock syndrome, fever, myalgias due to HIV-1, HIV-2, HIV-3, cytomegalovirus (CMV), influenza, adenovirus, the herpes viruses or herpes zoster infection in a mammal comprising administering an effective amount a compound as described above.

  本发明涉及具有以下通式1或其药学上可接受的盐的化合物。还包括一种治疗炎症、类风湿性关节炎、帕吉特病、骨质疏松症、多发性骨髓瘤、葡萄膜炎、急性或慢性髓性白血病、胰岛β细胞破坏、骨关节炎、类风湿脊柱炎、痛风性关节炎、炎症性肠病、成人呼吸窘迫综合症（ARDS）、牛皮癣、克罗恩病、过敏性鼻炎、溃疡性结肠炎、过敏性反应、接触性皮炎、哮喘、肌肉退化、消瘦、赖特氏综合症、1型糖尿病、2型糖尿病、骨吸收疾病、移植物抗宿主反应、阿尔茨海默病、中风、心肌梗死、缺血再灌注损伤、动脉粥样硬化、脑外伤、多发性硬化症、脑疟疾、败血症、脓毒症、毒性休克综合症、发热、由HIV-1、HIV-2、HIV-3、巨细胞病毒（CMV）、流感、腺病毒、疱疹病毒或带状疱疹感染所致的肌肉疼痛的方法，包括给哺乳动物以上述化合物的有效量。
• 3-PHENYL-4-(PYRIMIDIN-2-YL)-6-(PIPERIDIN-4-YL) DERIVATIVES AND RELATED COMPOUNDS AS TNF-ALPHA AND IL-1 INHIBITORS FOR THE TREATMENT OF INFLAMMATIONS
  申请人：AMGEN INC.

  公开号：EP1628665A2

  公开（公告）日：2006-03-01
• [EN] SUBSTITUTED HETEROCYCLIC COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSES HETEROCYCLIQUES SUBSTITUES ET LEURS PROCEDES D'UTILISATION
  申请人：AMGEN INC

  公开号：WO2004094379A2

  公开（公告）日：2004-11-04

  The present invention relates to compounds having the general formula [I] or a pharmaceutically acceptable salt thereof. Also included is a method of treatment of inflammation, rheumatoid arthritis, Pagets disease, osteoporosis, multiple myeloma, uveititis, acute or chronic myelogenous leukemia, pancreatic b cell destruction, osteoarthritis, rheumatoid spondylitis, gouty arthritis, inflammatory bowel disease, adult respiratory distress syndrome (ARDS), psoriasis, Crohn's disease, allergic rhinitis, ulcerative colitis, anaphylaxis, contact dermatitis, asthma, muscle degeneration, cachexia, Reiter's syndrome, type I diabetes, type II diabetes, bone resorption diseases, graft vs. host reaction, Alzheimer's disease, stroke, myocardial infarction, ischemia reperfusion injury, atherosclerosis, brain trauma, multiple sclerosis, cerebral malaria, sepsis, septic shock, toxic shock syndrome, fever, myalgias due to HIV-1, HIV-2, HIV-3, cytomegalovirus (CMV), influenza, adenovirus, the herpes viruses or herpes zoster infection in a mammal comprising administering an effective amount a compound as described above. The substituents are defined as in claim 1.