N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

• ChemBase ID: 117526
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: N(c1nccs1)C(=O)C1CNCCC1
• Canonical SMILES: O=C(C1CCCNC1)Nc1nccs1
• InChI: InChI=1S/C9H13N3OS/c13-8(7-2-1-3-10-6-7)12-9-11-4-5-14-9/h4-5,7,10H,1-3,6H2,(H,11,12,13)
• InChIKey: PUAIYAJUDSEEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
• Synonyms: N-1,3-thiazol-2-ylpiperidine-3-carboxamide; N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD09814263
• PubChem SID: 162091096
• PubChem CID: 18072276

CALCULATED PROPERTIES

• Acid pKa: 10.766714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3723283
• LogD (pH = 7.4): -1.3528874
• Log P: 0.5960416
• Molar Refractivity: 55.8803 cm^3
• Polarizability: 21.197147 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Partition Coefficient: -0.314
• Hydrophobicity(logP): 0.717

Product Information

• Purity: 95%; 95+%