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

• ChemBase ID: 260204
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: C(=O)(Nc1ncc(Cl)cc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C11H14ClN3O/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: RWJYSHLLQXAZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10693086
• PubChem SID: 164316114
• PubChem CID: 43114378

CALCULATED PROPERTIES

• Acid pKa: 12.058725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9307704
• LogD (pH = 7.4): -1.3460244
• Log P: 1.2012142
• Molar Refractivity: 64.314 cm^3
• Polarizability: 24.3789 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%