TABLE 1.
* The pKa calculations were performed utilizing Molecular Modeling Suite 2011 (Schrödinger LLC, New York) running on a Dell Linux work station. pKa values are calculated at pH 7 in water.
** The logP (partition coefficient) calculations were performed utilizing ChemDraw® Pro Suite running on a Dell Windows 7 workstation. Numbers in parentheses were obtained at a concentration of 25 μm. All other values were obtained at a concentration of 5 μm.