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3-Methyl 5-(1-(phenylmethyl)-3-piperidinyl) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
BISBENZYL PIPERIDYL ESTER · 3-Methyl 5-[1-(phenylmethyl)-3-piperidinyl] 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate · 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester · 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[1-(phenylmethyl)-3-piperidinyl] ester
Identifikatoren & physikalische Daten
| CAS No. | 91599-75-6 |
|---|---|
| Summenformel | C28H31N3O6 |
| Durchschnittliche Molmasse | 505,6 g/mol |
| Monoisotopische Masse | 505,22128571 g/mol |
| SMILES | COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1 |
| InChIKey | QZVNQOLPLYWLHQ-UHFFFAOYSA-N |
| PubChem CID | 2324 |
| ChEMBL | CHEMBL2074972 |
| DTXSID | DTXSID401107659 |
Chemische & physikalische Eigenschaften
| XLogP | 4,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 114 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 37 |
| Formalladung | 0 |
| Komplexität | 933 |
| Siedepunkt | 625.2±55.0 °C(Predicted) |
| Dichte | 1.29±0.1 g/cm3(Predicted) |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 8.00±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Light Yellow to Yellow |
| Stabilität | Hygroscopic, Moisture Sensitive |