3,5-dimethyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid

• ChemBase ID: 278869
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1(C(=O)O)cc(c(c(c1)C)OCC(=O)N1CCCCC1)C
• Canonical SMILES: O=C(N1CCCCC1)COc1c(C)cc(cc1C)C(=O)O
• InChI: InChI=1S/C16H21NO4/c1-11-8-13(16(19)20)9-12(2)15(11)21-10-14(18)17-6-4-3-5-7-17/h8-9H,3-7,10H2,1-2H3,(H,19,20)
• InChIKey: DOTWCUWZDVFZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid
• IUPAC Traditional name: 3,5-dimethyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid
• Synonyms: 3,5-dimethyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid

Database IDs

• MDL Number: MFCD13379867
• PubChem SID: 164334779
• PubChem CID: 28932847

CALCULATED PROPERTIES

• Acid pKa: 4.3570323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2973969
• LogD (pH = 7.4): -0.45198864
• Log P: 2.4687593
• Molar Refractivity: 79.702 cm^3
• Polarizability: 30.257622 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%