N-(2,5-dichlorophenyl)piperidine-2-carboxamide

• ChemBase ID: 256277
• Molecular Formular: C12H14Cl2N2O
• Molecular Mass: 273.15836
• Monoisotopic Mass: 272.04831844
• SMILES: C(=O)(Nc1cc(ccc1Cl)Cl)C1NCCCC1
• Canonical SMILES: O=C(C1CCCCN1)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C12H14Cl2N2O/c13-8-4-5-9(14)11(7-8)16-12(17)10-3-1-2-6-15-10/h4-5,7,10,15H,1-3,6H2,(H,16,17)
• InChIKey: JTMHLXDCGFPGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dichlorophenyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-(2,5-dichlorophenyl)piperidine-2-carboxamide
• Synonyms: N-(2,5-dichlorophenyl)piperidine-2-carboxamide

Database IDs

• MDL Number: MFCD09816528
• PubChem SID: 164312187
• PubChem CID: 18072323

CALCULATED PROPERTIES

• Acid pKa: 11.961949
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.19292295
• LogD (pH = 7.4): 1.8694953
• Log P: 2.9898186
• Molar Refractivity: 70.5522 cm^3
• Polarizability: 27.151136 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.68

Product Information

• Purity: 95%