1-[3-(thiophen-3-yl)benzoyl]piperidin-4-one

• ChemBase ID: 800383
• Molecular Formular: C16H15NO2S
• Molecular Mass: 285.3608
• Monoisotopic Mass: 285.08234973
• SMILES: C1(=O)CCN(CC1)C(=O)c1cc(ccc1)c1cscc1
• Canonical SMILES: O=C1CCN(CC1)C(=O)c1cccc(c1)c1cscc1
• InChI: InChI=1S/C16H15NO2S/c18-15-4-7-17(8-5-15)16(19)13-3-1-2-12(10-13)14-6-9-20-11-14/h1-3,6,9-11H,4-5,7-8H2
• InChIKey: WZMXHEFOPJLDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(thiophen-3-yl)benzoyl]piperidin-4-one
• IUPAC Traditional name: 1-[3-(thiophen-3-yl)benzoyl]piperidin-4-one
• Synonyms: 1-(3-Thiophen-3-yl-benzoyl)-piperidin-4-one

Database IDs

• CAS Number: 886363-42-4

CALCULATED PROPERTIES

• Acid pKa: 18.69505
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6818688
• LogD (pH = 7.4): 2.6818688
• Log P: 2.6818688
• Molar Refractivity: 79.6472 cm^3
• Polarizability: 31.304136 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%