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

• ChemBase ID: 13306
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1N(CCC(C1)C(=O)O)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C14H17NO3/c16-13(10-11-4-2-1-3-5-11)15-8-6-12(7-9-15)14(17)18/h1-5,12H,6-10H2,(H,17,18)
• InChIKey: OTVPLNPLEZXHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylacetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-phenylacetyl)piperidine-4-carboxylic acid
• Synonyms: 1-(phenylacetyl)piperidine-4-carboxylic acid; 1-Phenylacetyl-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 26965-32-2
• MDL Number: MFCD03719800
• PubChem SID: 160976613
• PubChem CID: 280747

CALCULATED PROPERTIES

• Acid pKa: 4.318795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11754107
• LogD (pH = 7.4): -1.6247162
• Log P: 1.3245143
• Molar Refractivity: 67.3631 cm^3
• Polarizability: 26.060661 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false