methyl 3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-5-nitrobenzoate
Chemical Structure Depiction of
methyl 3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-5-nitrobenzoate
methyl 3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-5-nitrobenzoate
Compound characteristics
| Compound ID: | Y032-1615 |
| Compound Name: | methyl 3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-5-nitrobenzoate |
| Molecular Weight: | 427.41 |
| Molecular Formula: | C21 H21 N3 O7 |
| Smiles: | COC(c1cc(cc(c1)[N+]([O-])=O)C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.34 |
| logD: | 2.1484 |
| logSw: | -2.7674 |
| Hydrogen bond acceptors count: | 12 |
| Polar surface area: | 92.098 |
| InChI Key: | VUFPBMNDSXDLIM-UHFFFAOYSA-N |