(3S)-1-(1,3-Benzodioxol-5-Ylmethyl)-3-[4-(1H-Imidazol-1-Yl)Phenoxy]Piperidine

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Properties Simple | Detailed

Formula C22H23N3O3
IUPAC Name (1r,3s)-1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4h-imidazol-3-ium-4-ylium-3-yl)phenoxy]piperidine
Molecular Mass 377.436 g·mol−1
Heat of Formation -57.7 ± 16.7 kJ·mol−1
Dipole Moment 6.86 ± 1.08 D
Volume 451.26 Å 3
Surface Area 393.72 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy 2.68 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)piperidine
  • (3s)-1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1-imidazolyl)phenoxy]piperidine
InChIKey HHOPJGKEAIIIDF-FQEVSTJZSA-N
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