3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
Formula:C19H22N2O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one is a drug-like molecule.
| MolName | 3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one |
| MolecularFormula | C19H22N2O |
| Smiles | C=C[C@H]1[C@H](CCC(c2ccnc3ccccc23)=O)CCNC1 |
| InChI | InChI=1S/C19H22N2O/c1-2-14-13-20-11-9-15(14)7-8-19(22)17-10-12-21-18-6-4-3-5-16(17)18/h2-6,10,12,14-15,20H,1,7-9,11,13H2/t14-,15-/m1/s1 |
| InChIK | PIIQLZXRLGJEKE-HUUCEWRRSA-N |
| TotalMolweight | 294.397 |
| Molweight | 294.397 |
| MonoisotopicMass | 294.173213 |
| CLogP | 3.3304 |
| CLogS | -4.216 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 240.67 |
| Relative PSA | 0.14738 |
| PolarSurfaceArea | 41.99 |
| Druglikeness | -2.3483 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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