(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
Formula:C22H24N3O2Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol is a drug-like molecule.
| MolName | (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol |
| MolecularFormula | C22H24N3O2Cl |
| Smiles | O[C@@H](CN(CC1)CCN1c1ncccc1)COc(c1ccccc11)ccc1Cl |
| InChI | InChI=1S/C22H24ClN3O2/c23-20-8-9-21(19-6-2-1-5-18(19)20)28-16-17(27)15-25-11-13-26(14-12-25)22-7-3-4-10-24-22/h1-10,17,27H,11-16H2/t17-/m0/s1 |
| InChIK | DGBJWGVEXCCEAC-KRWDZBQOSA-N |
| TotalMolweight | 397.905 |
| Molweight | 397.905 |
| MonoisotopicMass | 397.155704 |
| CLogP | 3.4465 |
| CLogS | -4.414 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 300.31 |
| Relative PSA | 0.13709 |
| PolarSurfaceArea | 48.83 |
| Druglikeness | 6.8024 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
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1 - (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol | 2 - (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
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