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

• ChemBase ID: 245472
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2c(C)cccc2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1ccccc1C
• InChI: InChI=1S/C14H17NO3/c1-10-6-2-3-7-11(10)13(16)15-9-5-4-8-12(15)14(17)18/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)
• InChIKey: CQNZFMNCMRSHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442141
• PubChem SID: 164301382
• PubChem CID: 16769002

CALCULATED PROPERTIES

• Acid pKa: 3.8870234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7067106
• LogD (pH = 7.4): -0.89530724
• Log P: 2.3249655
• Molar Refractivity: 67.9429 cm^3
• Polarizability: 25.77484 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.221

Product Information

• Purity: 95%