2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-olate

• ChemBase ID: 172672
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C1CC[N+](C(C1)C(=O)Nc1c(cccc1C)C)([O-])C
• Canonical SMILES: O=C(C1CCCC[N+]1([O-])C)Nc1c(C)cccc1C
• InChI: InChI=1S/C15H22N2O2/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13,3)19/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)
• InChIKey: WQTJWODFSMCWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-olate
• IUPAC Traditional name: 2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-olate
• Synonyms: N-(2,6-Dimethylphenyl)-1-methyl-1-oxido-2-piperidinecarboxamide; Mepivacaine N-Oxide

Database IDs

• PubChem SID: 164228582
• PubChem CID: 71749964

CALCULATED PROPERTIES

• Acid pKa: 13.333633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.067244
• LogD (pH = 7.4): 2.0672443
• Log P: 2.0672448
• Molar Refractivity: 78.3646 cm^3
• Polarizability: 28.873795 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M225065

The N-oxide derivative of the local anesthetic Mepivacaine (M225060).