CRYSTAL AND MOLECULAR-STRUCTURE OF NZOTRIAZOLYL)ALKYL]-1-(2-METHOXYPHENYL)PIPERAZINES WITH A DIFFERENT PHARMACOLOGICAL ACTIVITY

The crystal structure of six enzotriazolyl)alkyl]-1-(2-methoxyphenyl)p iperazine hydrochlorides 1-6 with a similar in vitro but different in vivo activity has been solved. A conformational analysis of free bases by Random Search and AM1 methods has been performed. Molecular electr ostatic potential distribution (MEP) and dipole moments for the optimi zed crystallographic Structures and global energy minimum conformation s were calculated. Crystallographic data, as well as the conformationa l analysis indicated that the investigated compounds can adopt a varie ty of conformations of small energy difference. The effect of conforma tional changes on MEP was discussed.