1-methyl-4-[3-[3-(1-(3-nitro-2-pyridyl)piperidin-4-ylidene)prop-1-ynyl]benzyl]piperazine | 1107619-68-0

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 1-methyl-4-[3-[3-(1-(3-nitro-2-pyridyl)piperidin-4-ylidene)prop-1-ynyl]benzyl]piperazine
• 英文别名: 1-Methyl-4-[[3-[3-[1-(3-nitropyridin-2-yl)piperidin-4-ylidene]prop-1-ynyl]phenyl]methyl]piperazine
• CAS: 1107619-68-0
• 化学式: C₂₅H₂₉N₅O₂
• 分子量: 431.538
• InChiKey: SBZZNULIMIMELH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  68.4
• 氢给体数：
  0
• 氢受体数：
  6

文献信息

• NOVEL HETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS
  申请人：Recordati Ireland Limited

  公开号：EP2178858B1

  公开（公告）日：2011-12-28
• [EN] NOVEL HETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS<br/>[FR] NOUVEAUX COMPOSÉS HÉTÉROCYCLIQUES SERVANT D'ANTAGONISTES DU MGLU5
  申请人：RECORDATI IRELAND LTD

  公开号：WO2009015897A1

  公开（公告）日：2009-02-05

  In Compounds I: Z is a group of the formula, m is 0, 1 or 2; n is 0, 1 or 2; Y is a linking group or is absent; R' is H or OH or is absent; ---- is an optional double bond; and R1, R2 and R3 are selected from a wide range of optionally substituted alkyl, cycloalkyl, aryl and heterocyclic groups. Compounds I are mGlu5 antagonists useful for the treatment of neuromuscular dysfunction of the lower urinary tract, migraine and gastroesophagael reflux disease in mammals. Preferred Compounds I are those having the formula