N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

• ChemBase ID: 117837
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: N(c1nccs1)C(=O)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1nccs1
• InChI: InChI=1S/C9H13N3OS/c13-8(7-1-3-10-4-2-7)12-9-11-5-6-14-9/h5-7,10H,1-4H2,(H,11,12,13)
• InChIKey: DPZOPKLJXAGNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
• Synonyms: N-1,3-thiazol-2-ylpiperidine-4-carboxamide hydrochloride; N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD16661126; MFCD09810488
• PubChem SID: 162089713
• PubChem CID: 17948059

CALCULATED PROPERTIES

• Acid pKa: 10.846922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5682464
• LogD (pH = 7.4): -1.9810352
• Log P: 0.20163605
• Molar Refractivity: 56.0343 cm^3
• Polarizability: 21.197145 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Partition Coefficient: -0.314
• Hydrophobicity(logP): -0.038

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl