N-benzyl-N-(pyridine-3-carbonyl)pyridine-3-carboxamide

• ChemBase ID: 111662
• Molecular Formular: C19H15N3O2
• Molecular Mass: 317.3413
• Monoisotopic Mass: 317.11642674
• SMILES: O=C(N(Cc1ccccc1)C(=O)c1cccnc1)c1cccnc1
• Canonical SMILES: O=C(N(C(=O)c1cccnc1)Cc1ccccc1)c1cccnc1
• InChI: InChI=1S/C19H15N3O2/c23-18(16-8-4-10-20-12-16)22(14-15-6-2-1-3-7-15)19(24)17-9-5-11-21-13-17/h1-13H,14H2
• InChIKey: UVXQDNULVCVJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(pyridine-3-carbonyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-N-(pyridine-3-carbonyl)pyridine-3-carboxamide
• Synonyms: N-BENZYL-N-NICOTINOYLNICOTINAMIDE

Database IDs

• CAS Number: 7252-85-9
• EC Number: 230-671-7
• PubChem SID: 162096708
• PubChem CID: 81674

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1706765
• LogD (pH = 7.4): 2.1793618
• Log P: 2.1794732
• Molar Refractivity: 90.5683 cm^3
• Polarizability: 34.08657 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220278

MP Biomedicals Rare Chemical collection