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

• ChemBase ID: 233032
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: C(=O)(N1CCCCC1)COc1c(cc(C(=O)O)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC(=O)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C16H21NO5/c1-2-21-14-10-12(16(19)20)6-7-13(14)22-11-15(18)17-8-4-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,20)
• InChIKey: ZQQRFYQNXBKLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid
• IUPAC Traditional name: 3-ethoxy-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid
• Synonyms: 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid

Database IDs

• MDL Number: MFCD04632057
• PubChem SID: 164288942
• PubChem CID: 2412376

CALCULATED PROPERTIES

• Acid pKa: 4.1261024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25219724
• LogD (pH = 7.4): -1.4412963
• Log P: 1.6410531
• Molar Refractivity: 80.8314 cm^3
• Polarizability: 31.115505 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.299

Product Information

• Purity: 95%