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

• ChemBase ID: 13305
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-19-12-4-2-10(3-5-12)13(16)15-8-6-11(7-9-15)14(17)18/h2-5,11H,6-9H2,1H3,(H,17,18)
• InChIKey: ZMEVUKYYWCUUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 510739-83-0
• MDL Number: MFCD01875804
• PubChem SID: 160976612
• PubChem CID: 738124

CALCULATED PROPERTIES

• Acid pKa: 3.9454627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37528643
• LogD (pH = 7.4): -2.002865
• Log P: 1.1866776
• Molar Refractivity: 69.7749 cm^3
• Polarizability: 26.556173 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 173 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%