4-methyl-3-(piperidin-1-yl)benzoic acid

• ChemBase ID: 31177
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1(N2CCCCC2)cc(C(=O)O)ccc1C
• Canonical SMILES: OC(=O)c1ccc(c(c1)N1CCCCC1)C
• InChI: InChI=1S/C13H17NO2/c1-10-5-6-11(13(15)16)9-12(10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
• InChIKey: RPSIVZIUDOKBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(piperidin-1-yl)benzoic acid
• Synonyms: 4-Methyl-3-piperidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD06740028
• PubChem SID: 160994484
• PubChem CID: 7148440

CALCULATED PROPERTIES

• Acid pKa: 3.476325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7832369
• LogD (pH = 7.4): 0.69685507
• Log P: 1.8233286
• Molar Refractivity: 64.926 cm^3
• Polarizability: 24.032894 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false