4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid

• ChemBase ID: 231386
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(C(=O)COc2ccc(C(=O)O)cc2)C(CCCC1C)C
• Canonical SMILES: CC1CCCC(N1C(=O)COc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C16H21NO4/c1-11-4-3-5-12(2)17(11)15(18)10-21-14-8-6-13(7-9-14)16(19)20/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20)
• InChIKey: KWQBRUAGAALBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
• Synonyms: 4-[2-(2,6-Dimethyl-piperidin-1-yl)-2-oxo-ethoxy]-benzoic acid

Database IDs

• MDL Number: MFCD03968036
• PubChem SID: 164287296
• PubChem CID: 3671480

CALCULATED PROPERTIES

• Acid pKa: 4.350055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0972208
• LogD (pH = 7.4): -0.6509255
• Log P: 2.2750664
• Molar Refractivity: 78.4572 cm^3
• Polarizability: 30.405285 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 3.167

Product Information

• Purity: 95%