1-(2,6-dimethoxybenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 311955
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C(=O)(c1c(OC)cccc1OC)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)C(=O)O)OC
• InChI: InChI=1S/C15H19NO5/c1-20-11-4-3-5-12(21-2)13(11)14(17)16-8-6-10(7-9-16)15(18)19/h3-5,10H,6-9H2,1-2H3,(H,18,19)
• InChIKey: DJOFYKQPCZGBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethoxybenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,6-dimethoxybenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,6-dimethoxybenzoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 593261-82-6
• MDL Number: MFCD03719830

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9658149
• LogD (pH = 7.4): -2.347354
• Log P: 1.0290064
• Molar Refractivity: 76.2381 cm^3
• Polarizability: 29.107986 Å^3
• Polar Surface Area: 76.07 Å^2