1-(2-phenoxyacetyl)piperidine-4-carboxylic acid

• ChemBase ID: 256485
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(C(=O)COc2ccccc2)CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)COc1ccccc1
• InChI: InChI=1S/C14H17NO4/c16-13(10-19-12-4-2-1-3-5-12)15-8-6-11(7-9-15)14(17)18/h1-5,11H,6-10H2,(H,17,18)
• InChIKey: DMMRIMSUPAJBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyacetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-phenoxyacetyl)piperidine-4-carboxylic acid
• Synonyms: 1-(phenoxyacetyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08165561
• PubChem SID: 164312395
• PubChem CID: 9156836

CALCULATED PROPERTIES

• Acid pKa: 3.9193053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5800149
• LogD (pH = 7.4): -2.1964324
• Log P: 1.007078
• Molar Refractivity: 68.6033 cm^3
• Polarizability: 26.767635 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.649

Product Information

• Purity: 95%