1-(4-acetylphenyl)piperidine-4-carboxylic acid

• ChemBase ID: 39609
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(c2ccc(C(=O)C)cc2)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H17NO3/c1-10(16)11-2-4-13(5-3-11)15-8-6-12(7-9-15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
• InChIKey: XHUHUVPBFVRUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-acetylphenyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-Acetylphenyl)-4-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD00231449
• PubChem SID: 161002916
• PubChem CID: 2764998

CALCULATED PROPERTIES

• Acid pKa: 3.432678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4757988
• LogD (pH = 7.4): -1.2121196
• Log P: 1.0503563
• Molar Refractivity: 69.2713 cm^3
• Polarizability: 26.044546 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 205 °C; 202-205°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%