5-(4-methylphenyl)piperidine-3-carboxylic acid

• ChemBase ID: 238974
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1(C(=O)O)CC(c2ccc(cc2)C)CNC1
• Canonical SMILES: OC(=O)C1CNCC(C1)c1ccc(cc1)C
• InChI: InChI=1S/C13H17NO2/c1-9-2-4-10(5-3-9)11-6-12(13(15)16)8-14-7-11/h2-5,11-12,14H,6-8H2,1H3,(H,15,16)
• InChIKey: SGEXGOHIRXHOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-methylphenyl)piperidine-3-carboxylic acid
• Synonyms: 5-(4-methylphenyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD22392012
• PubChem SID: 164294884
• PubChem CID: 71756280

CALCULATED PROPERTIES

• Acid pKa: 3.8727481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.431211
• LogD (pH = 7.4): -0.42386422
• Log P: -0.42345357
• Molar Refractivity: 62.5291 cm^3
• Polarizability: 24.44632 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.142

Product Information

• Purity: 95%