1-(4-methoxybenzoyl)piperidine-2-carboxylic acid

• ChemBase ID: 45749
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(C(=O)c2ccc(cc2)OC)C(C(=O)O)CCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-19-11-7-5-10(6-8-11)13(16)15-9-3-2-4-12(15)14(17)18/h5-8,12H,2-4,9H2,1H3,(H,17,18)
• InChIKey: CNBDEUQHDPUTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxybenzoyl)piperidine-2-carboxylic acid
• Synonyms: 1-(4-Methoxybenzoyl)-2-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD09050426
• PubChem SID: 162050512
• PubChem CID: 16777957

CALCULATED PROPERTIES

• Acid pKa: 3.3779545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45486265
• LogD (pH = 7.4): -1.7545345
• Log P: 1.6538727
• Molar Refractivity: 69.3649 cm^3
• Polarizability: 26.556059 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false