卡瑞斯汀
[CAS# 90729-42-3]

基本信息

• 产品名称: 卡瑞斯汀
• 英文名: Carebastine
• 别名: 2-[4-[4-[4-[Di(Phenyl)Methoxy]-1-Piperidyl]Butanoyl]Phenyl]-2-Methyl-Propanoic Acid; 2-[4-[4-[4-[Di(Phenyl)Methoxy]-1-Piperidinyl]-1-Oxobutyl]Phenyl]-2-Methylpropanoic Acid; 2-[4-[4-[4-[Di(Phenyl)Methoxy]-1-Piperidyl]Butanoyl]Phenyl]-2-Methyl-Propionic Acid
• 分子式: C₃₂H₃₇NO₄
• 分子量: 499.65
• CAS 登录号: 90729-42-3
• 分子行输入简码 SMILES: C1=CC=CC=C1C(C2=CC=CC=C2)OC4CCN(CCCC(C3=CC=C(C=C3)C(C(O)=O)(C)C)=O)CC4
• 国际化学标识码 InChI: 1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
• 国际化学标识检索码 InChIKey: XGHOVGYJHWQGCC-UHFFFAOYSA-N

物理化学性质

• 密度: 1.182g/cm³ （计算值）
• 沸点: 657.926°C at 760 mmHg （计算值）
• 闪点: 351.701°C （计算值）

参考文献

• (1): Jonathan Burns, Donald F. Weaver. A Mathematical Model for Prediction of Drug Molecule Diffusion across the Blood-Brain Barrier, Can. J. Neurol. Sci. 2004, 31, 520-527.This URL links to the dataset on QSAR world Compounds and their property with respect to crossing of the "Blood-Brain Barrier" (BBB) have been given in the paper. In all 80 compounds with their BBB permabilty have been given in the files provided here. 45 "Cross" the BBB while 35 "Do Not Cross" the BBB