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

• ChemBase ID: 238242
• Molecular Formular: C16H21NO6
• Molecular Mass: 323.34104
• Monoisotopic Mass: 323.1368874
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)CC(C(=O)O)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C16H21NO6/c1-21-12-7-11(8-13(22-2)14(12)23-3)15(18)17-6-4-5-10(9-17)16(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)
• InChIKey: AUQCYIGGVULYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047783
• PubChem SID: 164294152
• PubChem CID: 16775351

CALCULATED PROPERTIES

• Acid pKa: 3.284549
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.170416
• LogD (pH = 7.4): -2.4021177
• Log P: 1.0272425
• Molar Refractivity: 82.5473 cm^3
• Polarizability: 31.657282 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.68

Product Information

• Purity: 95%