1-(9H-Fluoren-9-ylmethyl) 4-[(4-carboxyphenyl)methyl]-1-piperidinecarboxylate | 439811-15-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 英文名称: 1-(9H-Fluoren-9-ylmethyl) 4-[(4-carboxyphenyl)methyl]-1-piperidinecarboxylate
• 英文别名: 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methyl]benzoic acid
• CAS: 439811-15-1
• 化学式: C₂₈H₂₇NO₄
• 分子量: 441.527
• InChiKey: RNJNUNAKJMDTEW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.59
• 重原子数：
  33.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  66.84
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-(9H-Fluoren-9-ylmethyl) 4-[(4-carboxyphenyl)methyl]-1-piperidinecarboxylate 、 (R)-1-(4-iodophenyl)propylamine 、 2,3-二氢苯并呋喃-5-甲醛 生成 N-[1(R)-(4-iodophenyl)propyl]-4-[[1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-piperidinyl]methyl]benzamide
  参考文献：
  名称：

  Discovery of melanin-concentrating hormone receptor R1 antagonists using high-throughput synthesis

  摘要：

  A structure-activity study on benzylpiperidine 1 was accomplished by utilizing high-throughput synthesis. Three focused libraries were designed and synthesized to quickly develop SAR. Further optimization led to the discovery of compound 2, an MCH receptor R1 antagonist with over 400-fold improvement in biological activity over the original lead. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.11.046