2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
Chemical Structure Depiction of
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-1709 |
| Compound Name: | 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one |
| Molecular Weight: | 414.53 |
| Molecular Formula: | C21 H26 N4 O3 S |
| Smiles: | C1CCN(CC1)C(CSc1nnc(c2ccc3c(c2)OCCCO3)n1C1CC1)=O |
| Stereo: | ACHIRAL |
| logP: | 2.7518 |
| logD: | 2.7518 |
| logSw: | -3.0496 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 57.423 |
| InChI Key: | GBPLXWWRBUZDID-UHFFFAOYSA-N |