2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide

• ChemBase ID: 278368
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: N1(C(C(C(=O)N)CCC1=O)c1cc(Cl)ccc1)C
• Canonical SMILES: NC(=O)C1CCC(=O)N(C1c1cccc(c1)Cl)C
• InChI: InChI=1S/C13H15ClN2O2/c1-16-11(17)6-5-10(13(15)18)12(16)8-3-2-4-9(14)7-8/h2-4,7,10,12H,5-6H2,1H3,(H2,15,18)
• InChIKey: ITGZEHUWAMNXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide
• Synonyms: 2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide

Database IDs

• MDL Number: MFCD19982558
• PubChem SID: 164334278
• PubChem CID: 53626291

CALCULATED PROPERTIES

• Acid pKa: 15.318359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0486294
• LogD (pH = 7.4): 1.0486296
• Log P: 1.0486296
• Molar Refractivity: 68.7513 cm^3
• Polarizability: 26.80361 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.111

Product Information

• Purity: 95%