1-(1,3-thiazol-2-yl)piperidin-4-one

• ChemBase ID: 239285
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1(N2CCC(=O)CC2)nccs1
• Canonical SMILES: O=C1CCN(CC1)c1nccs1
• InChI: InChI=1S/C8H10N2OS/c11-7-1-4-10(5-2-7)8-9-3-6-12-8/h3,6H,1-2,4-5H2
• InChIKey: WUYSQZNFGYMRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)piperidin-4-one
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)piperidin-4-one
• Synonyms: 1-(1,3-thiazol-2-yl)piperidin-4-one

Database IDs

• MDL Number: MFCD09743789
• PubChem SID: 164295195
• PubChem CID: 18726960

CALCULATED PROPERTIES

• Acid pKa: 19.091341
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4059501
• LogD (pH = 7.4): 1.4072788
• Log P: 1.4072958
• Molar Refractivity: 47.6437 cm^3
• Polarizability: 17.834627 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.471

Product Information

• Purity: 95%