1-(3,4-diethoxybenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 238243
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)OCC)CC(C(=O)O)CCC1
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C17H23NO5/c1-3-22-14-8-7-12(10-15(14)23-4-2)16(19)18-9-5-6-13(11-18)17(20)21/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,20,21)
• InChIKey: RTYKDQCLHMQXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-diethoxybenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-diethoxybenzoyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(3,4-diethoxyphenyl)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09047018
• PubChem SID: 164294153
• PubChem CID: 16774623

CALCULATED PROPERTIES

• Acid pKa: 3.5170133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07689651
• LogD (pH = 7.4): -1.4717407
• Log P: 1.8985298
• Molar Refractivity: 85.5813 cm^3
• Polarizability: 32.76446 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.133

Product Information

• Purity: 95%