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

• ChemBase ID: 77415
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1(C(=O)c2ccc(cc2)OCC)CCC(C(=O)O)CC1
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C15H19NO4/c1-2-20-13-5-3-11(4-6-13)14(17)16-9-7-12(8-10-16)15(18)19/h3-6,12H,2,7-10H2,1H3,(H,18,19)
• InChIKey: ILUWGGAGLHAXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxybenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-ethoxybenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-Ethoxybenzoyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09812680
• PubChem SID: 162042288
• PubChem CID: 18070644

CALCULATED PROPERTIES

• Acid pKa: 3.9437678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.020111088
• LogD (pH = 7.4): -1.646976
• Log P: 1.5434855
• Molar Refractivity: 74.5235 cm^3
• Polarizability: 28.387762 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant