1-(2,6-dichloropyridine-4-carbonyl)-3-(piperidin-1-yl)urea

• ChemBase ID: 84332
• Molecular Formular: C12H14Cl2N4O2
• Molecular Mass: 317.17116
• Monoisotopic Mass: 316.04938107
• SMILES: N(C(=O)NN1CCCCC1)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: O=C(NC(=O)c1cc(Cl)nc(c1)Cl)NN1CCCCC1
• InChI: InChI=1S/C12H14Cl2N4O2/c13-9-6-8(7-10(14)15-9)11(19)16-12(20)17-18-4-2-1-3-5-18/h6-7H,1-5H2,(H2,16,17,19,20)
• InChIKey: AFKDPINRWDORLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloropyridine-4-carbonyl)-3-(piperidin-1-yl)urea
• IUPAC Traditional name: 1-(2,6-dichloropyridine-4-carbonyl)-3-(piperidin-1-yl)urea
• Synonyms: N-[(2,6-dichloro-4-pyridyl)carbonyl]-N'-piperidinourea

Database IDs

• MDL Number: MFCD00125084
• PubChem SID: 162071448
• PubChem CID: 2781901

CALCULATED PROPERTIES

• Acid pKa: 9.595682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6292742
• LogD (pH = 7.4): 1.6267178
• Log P: 1.6293807
• Molar Refractivity: 78.1897 cm^3
• Polarizability: 29.251492 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true