1-(3,4,5-triethoxybenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 238241
• Molecular Formular: C19H27NO6
• Molecular Mass: 365.42078
• Monoisotopic Mass: 365.18383759
• SMILES: N1(C(=O)c2cc(c(c(c2)OCC)OCC)OCC)CC(C(=O)O)CCC1
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C19H27NO6/c1-4-24-15-10-14(11-16(25-5-2)17(15)26-6-3)18(21)20-9-7-8-13(12-20)19(22)23/h10-11,13H,4-9,12H2,1-3H3,(H,22,23)
• InChIKey: KOMGPYNSVIBDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-triethoxybenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4,5-triethoxybenzoyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(3,4,5-triethoxyphenyl)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09043919
• PubChem SID: 164294151
• PubChem CID: 16771616

CALCULATED PROPERTIES

• Acid pKa: 3.281095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10326527
• LogD (pH = 7.4): -1.3324026
• Log P: 2.0976665
• Molar Refractivity: 96.7931 cm^3
• Polarizability: 37.142147 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%