(Z)-4-[(1-benzylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
Formula:C16H20N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-4-[(1-benzylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (Z)-4-[(1-benzylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C16H20N2O3 |
| Smiles | OC(/C=C\C(NC1CCN(Cc2ccccc2)CC1)=O)=O |
| InChI | InChI=1S/C16H20N2O3/c19-15(6-7-16(20)21)17-14-8-10-18(11-9-14)12-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,17,19)(H,20,21) |
| InChIK | QHEBEUAYANOEKB-UHFFFAOYSA-N |
| TotalMolweight | 288.346 |
| Molweight | 288.346 |
| MonoisotopicMass | 288.147393 |
| CLogP | 0.0276 |
| CLogS | -1.748 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 231.17 |
| Relative PSA | 0.23442 |
| PolarSurfaceArea | 69.64 |
| Druglikeness | 7.4886 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-4-[(1-benzylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid | 2 - (Z)-4-[(1-benzylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
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