1-(4-methylphenyl)-6-oxo-2-(thiophen-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 237073
• Molecular Formular: C17H17NO3S
• Molecular Mass: 315.38678
• Monoisotopic Mass: 315.09291441
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1sccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1cccs1)c1ccc(cc1)C
• InChI: InChI=1S/C17H17NO3S/c1-11-4-6-12(7-5-11)18-15(19)9-8-13(17(20)21)16(18)14-3-2-10-22-14/h2-7,10,13,16H,8-9H2,1H3,(H,20,21)
• InChIKey: KIQDHOPFZJKODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-6-oxo-2-(thiophen-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylphenyl)-6-oxo-2-(thiophen-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(4-methylphenyl)-6-oxo-2-thien-2-ylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06655060
• PubChem SID: 164292983
• PubChem CID: 3703123

CALCULATED PROPERTIES

• Acid pKa: 4.6920505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.46585
• LogD (pH = 7.4): 0.68799967
• Log P: 3.3357887
• Molar Refractivity: 83.833 cm^3
• Polarizability: 32.38745 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 3.415

Product Information

• Purity: 95%