1-acetyl-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 116796
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1(C(=O)O)(CCN(C(=O)C)CC1)c1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-11(16)15-9-7-14(8-10-15,13(17)18)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,17,18)
• InChIKey: KFZBKMCIJIEDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-acetyl-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 1-acetyl-4-phenylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06674624
• PubChem SID: 162101867
• PubChem CID: 4780578

CALCULATED PROPERTIES

• Acid pKa: 4.368014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.018813673
• LogD (pH = 7.4): -1.7324653
• Log P: 1.1799927
• Molar Refractivity: 67.2372 cm^3
• Polarizability: 26.059563 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Partition Coefficient: 2.003
• Hydrophobicity(logP): 0.062

Product Information

• Purity: 95%; 95+%