(4-甲基苯基)(1-哌嗪基)甲酮盐酸盐(1:1) | 57238-83-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (4-甲基苯基)(1-哌嗪基)甲酮盐酸盐(1:1)
• 英文名称: N-(4-methylbenzoyl)piperazine hydrochloride
• 英文别名: 1-(4-Methylbenzoyl)piperazine hydrochloride；(4-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
• CAS: 57238-83-2
• 化学式: C₁₂H₁₆N₂O*ClH
• mdl: MFCD08444059
• 分子量: 240.733
• InChiKey: IATKFUZEWGYDMP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.25
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  32.3
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (4-甲基苯基)(1-哌嗪基)甲酮盐酸盐(1:1) 、 5-羧基-X-罗丹明琥珀酰亚胺酯(单一化合物) 在 三乙胺 作用下， 以 二甲基亚砜 为溶剂， 反应 0.08h， 以4.6 mg的产率得到1-(5-carboxy-X-rhodaminyl)-4-(4-methylbenzoyl)piperazine
  参考文献：
  名称：

  Synthesis of 5- and 6-Carboxy-X-rhodamines

  摘要：

  An efficient route is reported to 5- and 6-carboxy-X-rhodamines (compounds 1 and 2) that contain multiple n-propylene or gamma,gamma-dimethylpropylene groups bridging terminal nitrogen atoms and the central xanthene core. Gram quantities of these dyes are synthesized from inexpensive starting materials. The isolated products are activated by selective transformation of the carboxylic acid group into N-hydroxysuccinimidyl esters in situ and then conjugated with an amino group of a molecule of interest.

  DOI：

  10.1021/ol801904k
• 作为产物：
  描述：

  tert-butyl 4-(4-methylbenzoyl)piperazine-1-carboxylate 在 盐酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以99%的产率得到(4-甲基苯基)(1-哌嗪基)甲酮盐酸盐(1:1)
  参考文献：
  名称：

  Synthesis of 5- and 6-Carboxy-X-rhodamines

  摘要：

  An efficient route is reported to 5- and 6-carboxy-X-rhodamines (compounds 1 and 2) that contain multiple n-propylene or gamma,gamma-dimethylpropylene groups bridging terminal nitrogen atoms and the central xanthene core. Gram quantities of these dyes are synthesized from inexpensive starting materials. The isolated products are activated by selective transformation of the carboxylic acid group into N-hydroxysuccinimidyl esters in situ and then conjugated with an amino group of a molecule of interest.

  DOI：

  10.1021/ol801904k

文献信息

• Discovery of a Novel Series of Potent, Selective, Orally Available, and Brain-Penetrable C1s Inhibitors for Modulation of the Complement Pathway
  作者：Zenichi Ikeda、Taku Kamei、Yusuke Sasaki、Matthew Reynolds、Nozomu Sakai、Masato Yoshikawa、Michiko Tawada、Nao Morishita、Douglas R. Dougan、Chien-Hung Chen、Irena Levin、Hua Zou、Masako Kuno、Naoto Arimura、Yusuke Kikukawa、Mitsuyo Kondo、Kimio Tohyama、Kenjiro Sato

  DOI：10.1021/acs.jmedchem.3c00348

  日期：2023.5.11

  1-aminophthalazine led to identification of (R)-8 as a potent, selective, orally available, and brain-penetrable C1s inhibitor. (R)-8 significantly inhibited membrane attack complex formation induced by human serum in a dose-dependent manner in an in vitro assay system, proving that selective C1s inhibition blocked the classical complement pathway effectively. As a result, (R)-8 emerged as a valuable

  一系列新型非脒基 C1s 抑制剂已得到探索。从高通量筛选命中3开始，异喹啉被1-氨基酞嗪取代，以增强C1s抑制活性，同时对其他丝氨酸蛋白酶表现出良好的选择性。我们首先公开了 C1s 和小分子抑制剂 ( 4e ) 复合物的晶体结构，该结构指导围绕 S2 和 S3 位点进行基于结构的优化，进一步将 C1s 抑制活性增强 300 倍以上。通过在 1-氨基酞嗪 8 位掺入氟来改善膜通透性，从而将( R )-8鉴定为一种有效的、选择性的、口服的、脑可渗透的 C1s 抑制剂。( R)-8在体外检测系统中以剂量依赖性方式显着抑制人血清诱导的膜攻击复合物形成，证明选择性 C1s 抑制有效阻断经典补体途径。因此，( R )-8成为体外和体内评估的有价值的工具化合物。
• DHAWAN B; SOUTHWICK P. L., ORG. PREP. POCED. INT. 1975, 7, NO 2, 85-88
  作者：DHAWAN B、 SOUTHWICK P. L.

  DOI：——

  日期：——
• Synthesis of 5- and 6-Carboxy-X-rhodamines
  作者：Md. Jashim Uddin、Lawrence J. Marnett

  DOI：10.1021/ol801904k

  日期：2008.11.6

  An efficient route is reported to 5- and 6-carboxy-X-rhodamines (compounds 1 and 2) that contain multiple n-propylene or gamma,gamma-dimethylpropylene groups bridging terminal nitrogen atoms and the central xanthene core. Gram quantities of these dyes are synthesized from inexpensive starting materials. The isolated products are activated by selective transformation of the carboxylic acid group into N-hydroxysuccinimidyl esters in situ and then conjugated with an amino group of a molecule of interest.