N-(5-chloropyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 260203
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: C(=O)(Nc1ncc(Cl)cc1)C1CNCCC1
• Canonical SMILES: O=C(C1CCCNC1)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C11H14ClN3O/c12-9-3-4-10(14-7-9)15-11(16)8-2-1-5-13-6-8/h3-4,7-8,13H,1-2,5-6H2,(H,14,15,16)
• InChIKey: UVDVBUWYEJTZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloropyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(5-chloropyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-(5-chloropyridin-2-yl)piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD10689127
• PubChem SID: 164316113
• PubChem CID: 43114377

CALCULATED PROPERTIES

• Acid pKa: 12.03447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7348608
• LogD (pH = 7.4): -0.71604997
• Log P: 1.4512713
• Molar Refractivity: 64.16 cm^3
• Polarizability: 24.378899 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.687

Product Information

• Purity: 95%