4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid

• ChemBase ID: 311845
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(C(=O)COc2ccc(C(=O)O)cc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H17NO4/c16-13(15-8-2-1-3-9-15)10-19-12-6-4-11(5-7-12)14(17)18/h4-7H,1-3,8-10H2,(H,17,18)
• InChIKey: CYLWXUOQWAASSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid
• Synonyms: 4-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid

Database IDs

• CAS Number: 29936-93-4
• MDL Number: MFCD05039650

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26407117
• LogD (pH = 7.4): -1.4840752
• Log P: 1.4419165
• Molar Refractivity: 69.6196 cm^3
• Polarizability: 26.738344 Å^3
• Polar Surface Area: 66.84 Å^2