methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3-nitrobenzoate
Chemical Structure Depiction of
methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3-nitrobenzoate
methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3-nitrobenzoate
Compound characteristics
| Compound ID: | K781-9855 |
| Compound Name: | methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3-nitrobenzoate |
| Molecular Weight: | 352.41 |
| Molecular Formula: | C16 H20 N2 O5 S |
| Smiles: | CC1CCN(CC1)C(CSc1ccc(cc1[N+]([O-])=O)C(=O)OC)=O |
| Stereo: | ACHIRAL |
| logP: | 3.1727 |
| logD: | 3.1727 |
| logSw: | -3.6144 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 70.614 |
| InChI Key: | QSMGHHDROSOCJL-UHFFFAOYSA-N |