N-methyl-6-(piperidin-4-yl)pyridine-2-carboxamide dihydrochloride

• ChemBase ID: 62819
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: n1c(C(=O)NC)cccc1C1CCNCC1.Cl.Cl
• Canonical SMILES: CNC(=O)c1cccc(n1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c1-13-12(16)11-4-2-3-10(15-11)9-5-7-14-8-6-9;;/h2-4,9,14H,5-8H2,1H3,(H,13,16);2*1H
• InChIKey: DJGGMVYLHPCMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-(piperidin-4-yl)pyridine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-methyl-6-(piperidin-4-yl)pyridine-2-carboxamide dihydrochloride
• Synonyms: 1',2',3',4',5',6'-Hexahydro-[2,4']bipyridinyl-6-carboxylic acid methylamide dihydrochloride

Database IDs

• MDL Number: MFCD21606092
• PubChem SID: 162028558
• PubChem CID: 71298826

CALCULATED PROPERTIES

• Acid pKa: 14.551406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7655344
• LogD (pH = 7.4): -2.0242968
• Log P: 0.45068812
• Molar Refractivity: 62.5273 cm^3
• Polarizability: 24.036392 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false