[1-[(3-bromophenyl)methyl]piperidin-3-yl] (E)-3-phenylprop-2-enoate
Formula:C21H22NO2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[1-[(3-bromophenyl)methyl]piperidin-3-yl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [1-[(3-bromophenyl)methyl]piperidin-3-yl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C21H22NO2Br |
| Smiles | O=C(/C=C/c1ccccc1)OC1CN(Cc2cccc(Br)c2)CCC1 |
| InChI | InChI=1S/C21H22BrNO2/c22-19-9-4-8-18(14-19)15-23-13-5-10-20(16-23)25-21(24)12-11-17-6-2-1-3-7-17/h1-4,6-9,11-12,14,20H,5,10,13,15-16H2/t20-/m0/s1 |
| InChIK | VMPAGWCLVKJQEU-FQEVSTJZSA-N |
| TotalMolweight | 400.315 |
| Molweight | 400.315 |
| MonoisotopicMass | 399.08339 |
| CLogP | 4.5462 |
| CLogS | -4.471 |
| H Acceptors | 3 |
| TotalSurfaceArea | 284 |
| Relative PSA | 0.093627 |
| PolarSurfaceArea | 29.54 |
| Druglikeness | -1.8231 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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