1-benzyl-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 161507
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1cccc(c1)CN1C=C(CC=C1)C(=O)N
• Canonical SMILES: NC(=O)C1=CN(C=CC1)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11/h1-6,8,10H,7,9H2,(H2,14,16)
• InChIKey: CMNUYDSETOTBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-4H-pyridine-3-carboxamide
• Synonyms: 1,4-Dihydro-1-(phenylmethyl)-3-pyridinecarboxamide; 1-Benzyl-1,4-dihydro-nicotinamide; N-Benzyl-3-carbamoyl-1,4-dihydropyridine; N-Benzyldihydronicotinamide; NSC 26899; 1-Benzyl-1,4-dihydronicotinamide

Database IDs

• CAS Number: 952-92-1
• PubChem SID: 162255642
• PubChem CID: 95276

CALCULATED PROPERTIES

• Acid pKa: 16.42704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41589108
• LogD (pH = 7.4): 1.3702053
• Log P: 1.417078
• Molar Refractivity: 64.7503 cm^3
• Polarizability: 24.353376 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Crystalline Solid
• Melting Point: 119-123°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

REFERENCES

• Mailliet, F., et al.: Biochem. Pharmacol., 71, 74 (2005)
• Sandanayaka, A., et al.: J. Material. Chemis., 17, 2540 (2005)