2-(1-{[(3-methylphenyl)formamido]methyl}piperidin-4-yl)pyridin-1-ium-1-olate

• ChemBase ID: 125581
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: [O-][n+]1ccccc1C1CCN(CC1)CNC(=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)NCN1CCC(CC1)c1cccc[n+]1[O-]
• InChI: InChI=1S/C19H23N3O2/c1-15-5-4-6-17(13-15)19(23)20-14-21-11-8-16(9-12-21)18-7-2-3-10-22(18)24/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,20,23)
• InChIKey: PUMMPCXNEPHBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[(3-methylphenyl)formamido]methyl}piperidin-4-yl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-(1-{[(3-methylphenyl)formamido]methyl}piperidin-4-yl)pyridin-1-ium-1-olate
• Synonyms: ABT-670

Database IDs

• PubChem SID: 162219931
• PubChem CID: 16094676
• CHEMBL: 219182
• Chemspider ID: 17252978
• Wikipedia Title: ABT-670

CALCULATED PROPERTIES

• Acid pKa: 14.893299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0097587
• LogD (pH = 7.4): 1.8120272
• Log P: 1.8427233
• Molar Refractivity: 96.1441 cm^3
• Polarizability: 35.848743 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true