N-(2,6-dichloropyridin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 84349
• Molecular Formular: C11H13Cl2N3O
• Molecular Mass: 274.14642
• Monoisotopic Mass: 273.04356741
• SMILES: n1c(cc(cc1Cl)NC(=O)N1CCCCC1)Cl
• Canonical SMILES: O=C(N1CCCCC1)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H13Cl2N3O/c12-9-6-8(7-10(13)15-9)14-11(17)16-4-2-1-3-5-16/h6-7H,1-5H2,(H,14,15,17)
• InChIKey: YPRPXOKNQFXXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichloropyridin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,6-dichloropyridin-4-yl)piperidine-1-carboxamide
• Synonyms: N1-(2,6-Dichloropyridin-4-yl)piperidine-1-carboxamide

Database IDs

• MDL Number: MFCD00110210
• PubChem SID: 162071465
• PubChem CID: 2781936

CALCULATED PROPERTIES

• Acid pKa: 12.418609
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6059
• LogD (pH = 7.4): 2.6058962
• Log P: 2.6059003
• Molar Refractivity: 71.1084 cm^3
• Polarizability: 26.041656 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164°C

Safety Information

• Storage Warning: Irritant