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

• ChemBase ID: 13307
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1C(CCN(C1)C(=O)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)C)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H17NO3/c1-10-2-4-11(5-3-10)13(16)15-8-6-12(7-9-15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
• InChIKey: LTSJOPHCIJQZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methylbenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-methylbenzoyl)piperidine-4-carboxylic acid; 1-(4-Methyl-benzoyl)-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 401581-34-8
• MDL Number: MFCD03015384
• PubChem SID: 160976614
• PubChem CID: 778074

CALCULATED PROPERTIES

• Acid pKa: 4.164371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5052785
• LogD (pH = 7.4): -1.1996306
• Log P: 1.8577703
• Molar Refractivity: 68.3529 cm^3
• Polarizability: 25.774023 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false