Nagy, P. I.; Tokarski, John; Hopfinger, A. J. published the article 《Molecular Shape and QSAR Analyses of a Family of Substituted Dichlorodiphenyl Aromatase Inhibitors》. Keywords: dichlorodiphenyl aromatase inhibitor QSAR.They researched the compound: 1-(Bis(4-chlorophenyl)methyl)piperazine( cas:27469-61-0 ).Name: 1-(Bis(4-chlorophenyl)methyl)piperazine. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:27469-61-0) here.
Conformational analyses of three families of substituted dichlorodiphenyl aromatase inhibitors indicated that both potent and weak inhibitors adopt a common global min. energy conformation. Further, this global min. energy conformation is the only meaningful intramol. conformer state that can be energetically realized and is virtually identical to the crystal structure of one of the analogs. Quant. structure-activity relationships, QSARs, were sep., and jointly, developed for two series of inhibitors. The distance, D, of a nitrogen atom in the variable heterocyclefrom the core Cc atom is the most important activity descriptor. The optimum distance between the nitrogen and Cc to maximize inhibitor potency is about 3.6 Å for both classes of analogs. Integrated potential energy field difference calculations were also carried out using a proton probe and some of the variable heterocycles. The field calculations coupled with the QSAR studies suggest that the nitrogen 3.6 Å from Cc acts as a hydrogen bond acceptor. Two possible three-dimensional pharmacophores are proposed for effective aromatase inhibitors.
After consulting a lot of data, we found that this compound(27469-61-0)Name: 1-(Bis(4-chlorophenyl)methyl)piperazine can be used in many types of reactions. And in most cases, this compound has more advantages.
Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics