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

• ChemBase ID: 13303
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C1N(CCC(C1)C(=O)O)C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C15H19NO5/c1-20-12-4-3-11(9-13(12)21-2)14(17)16-7-5-10(6-8-16)15(18)19/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)
• InChIKey: GAKOEWXKEAHTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxybenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethoxybenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3,4-dimethoxybenzoyl)piperidine-4-carboxylic acid; 1-(3,4-Dimethoxy-benzoyl)-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 510739-78-3
• MDL Number: MFCD02180279
• PubChem SID: 160976610
• PubChem CID: 719136

CALCULATED PROPERTIES

• Acid pKa: 3.6303976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.83711076
• LogD (pH = 7.4): -2.3032172
• Log P: 1.0290064
• Molar Refractivity: 76.2381 cm^3
• Polarizability: 29.1049 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false