2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
Compound characteristics
Compound ID: | J031-0016 |
Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one |
Molecular Weight: | 388.49 |
Molecular Formula: | C19 H24 N4 O3 S |
Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(N1CCCCC1)=O |
Stereo: | ACHIRAL |
logP: | 2.0069 |
logD: | 2.0069 |
logSw: | -2.5117 |
Hydrogen bond acceptors count: | 7 |
Polar surface area: | 57.597 |
InChI Key: | SDAPJZDMOJXTEJ-UHFFFAOYSA-N |