Molecular mechanics calculations of opioid ligands of the 4-arylpiperidine class.

ABSTRACT

Molecular mechanics calculations have been carried out on N-methyl-4-phenyl-4-piperidinols substituted at 2,3-, 2,5- and 2,6-positions with methyl groups. Besides the alcohols, their esters and methiodides were also studied. The molecular mechanics conformations have been compared with conformations determined experimentally by NMR or X-ray diffraction.