N-(3,4-dichlorophenyl)piperidine-4-carboxamide

• ChemBase ID: 278589
• Molecular Formular: C12H14Cl2N2O
• Molecular Mass: 273.15836
• Monoisotopic Mass: 272.04831844
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)Cl)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H14Cl2N2O/c13-10-2-1-9(7-11(10)14)16-12(17)8-3-5-15-6-4-8/h1-2,7-8,15H,3-6H2,(H,16,17)
• InChIKey: DQLZFLYOQQRZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(3,4-dichlorophenyl)piperidine-4-carboxamide
• Synonyms: N-(3,4-dichlorophenyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09808990
• PubChem SID: 164334499
• PubChem CID: 18072171

CALCULATED PROPERTIES

• Acid pKa: 13.725022
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.70334715
• LogD (pH = 7.4): -0.11890464
• Log P: 2.5226235
• Molar Refractivity: 70.9622 cm^3
• Polarizability: 27.168846 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.427

Product Information

• Purity: 95%