An update on the compound challenge: 27469-61-0

Although many compounds look similar to this compound(27469-61-0)Safety of 1-(Bis(4-chlorophenyl)methyl)piperazine, numerous studies have shown that this compound(SMILES:ClC1=CC=C(C=C1)C(N2CCNCC2)C3=CC=C(Cl)C=C3), has unique advantages. If you want to know more about similar compounds, you can read my other articles.

Safety of 1-(Bis(4-chlorophenyl)methyl)piperazine. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 1-(Bis(4-chlorophenyl)methyl)piperazine, is researched, Molecular C17H18Cl2N2, CAS is 27469-61-0, about Molecular Shape and QSAR Analyses of a Family of Substituted Dichlorodiphenyl Aromatase Inhibitors. Author is Nagy, P. I.; Tokarski, John; Hopfinger, A. J..

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.

Although many compounds look similar to this compound(27469-61-0)Safety of 1-(Bis(4-chlorophenyl)methyl)piperazine, numerous studies have shown that this compound(SMILES:ClC1=CC=C(C=C1)C(N2CCNCC2)C3=CC=C(Cl)C=C3), has unique advantages. If you want to know more about similar compounds, you can read my other articles.

Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics