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

• ChemBase ID: 45709
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)Cc2ccccc2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)Cc1ccccc1
• InChI: InChI=1S/C14H17NO3/c16-13(10-11-6-2-1-3-7-11)15-9-5-4-8-12(15)14(17)18/h1-3,6-7,12H,4-5,8-10H2,(H,17,18)
• InChIKey: ZQPYJXXYTOWXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09803383
• PubChem SID: 162050472
• PubChem CID: 20117985

CALCULATED PROPERTIES

• Acid pKa: 4.067666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34707388
• LogD (pH = 7.4): -1.3272732
• Log P: 1.7917093
• Molar Refractivity: 66.9531 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