N-(5-bromopyridin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 260205
• Molecular Formular: C11H14BrN3O
• Molecular Mass: 284.15236
• Monoisotopic Mass: 283.03202408
• SMILES: C(=O)(Nc1ncc(Br)cc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccc(cn1)Br
• InChI: InChI=1S/C11H14BrN3O/c12-9-1-2-10(14-7-9)15-11(16)8-3-5-13-6-4-8/h1-2,7-8,13H,3-6H2,(H,14,15,16)
• InChIKey: QZHBVIZQRKHROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromopyridin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(5-bromopyridin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(5-bromopyridin-2-yl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD10689186
• PubChem SID: 164316115
• PubChem CID: 43114373

CALCULATED PROPERTIES

• Acid pKa: 12.033429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7661495
• LogD (pH = 7.4): -1.1813087
• Log P: 1.3639048
• Molar Refractivity: 67.132 cm^3
• Polarizability: 25.305475 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.082

Product Information

• Purity: 95%