1-methyl-6-oxo-2-(thiophen-2-yl)piperidine-3-carboxamide

• ChemBase ID: 277187
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: N1(C(C(C(=O)N)CCC1=O)c1sccc1)C
• Canonical SMILES: NC(=O)C1CCC(=O)N(C1c1cccs1)C
• InChI: InChI=1S/C11H14N2O2S/c1-13-9(14)5-4-7(11(12)15)10(13)8-3-2-6-16-8/h2-3,6-7,10H,4-5H2,1H3,(H2,12,15)
• InChIKey: MRWRNCSDCNBXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-2-(thiophen-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-2-(thiophen-2-yl)piperidine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-2-(thiophen-2-yl)piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD19686351
• PubChem SID: 164333097
• PubChem CID: 54594536

CALCULATED PROPERTIES

• Acid pKa: 15.969956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35746607
• LogD (pH = 7.4): 0.35746634
• Log P: 0.35746634
• Molar Refractivity: 60.8364 cm^3
• Polarizability: 23.612759 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.044

Product Information

• Purity: 95%