2,6-dichloro-N-(piperidin-1-yl)pyridine-4-carboxamide

• ChemBase ID: 84210
• Molecular Formular: C11H13Cl2N3O
• Molecular Mass: 274.14642
• Monoisotopic Mass: 273.04356741
• SMILES: n1c(cc(cc1Cl)C(=O)NN1CCCCC1)Cl
• Canonical SMILES: O=C(c1cc(Cl)nc(c1)Cl)NN1CCCCC1
• InChI: InChI=1S/C11H13Cl2N3O/c12-9-6-8(7-10(13)14-9)11(17)15-16-4-2-1-3-5-16/h6-7H,1-5H2,(H,15,17)
• InChIKey: BXIWHMGRSICIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(piperidin-1-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-(piperidin-1-yl)pyridine-4-carboxamide
• Synonyms: N4-piperidino-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00124817
• PubChem SID: 162071326
• PubChem CID: 2781660

CALCULATED PROPERTIES

• Acid pKa: 13.038798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9743167
• LogD (pH = 7.4): 1.9743171
• Log P: 1.974318
• Molar Refractivity: 69.9471 cm^3
• Polarizability: 26.123688 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true