N-(piperidin-4-yl)pyridine-3-carboxamide dihydrochloride

• ChemBase ID: 263376
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: C(=O)(c1cnccc1)NC1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(c1cccnc1)NC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c15-11(9-2-1-5-13-8-9)14-10-3-6-12-7-4-10;;/h1-2,5,8,10,12H,3-4,6-7H2,(H,14,15);2*1H
• InChIKey: YABGFLNBMSQLSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-yl)pyridine-3-carboxamide dihydrochloride
• IUPAC Traditional name: N-(piperidin-4-yl)pyridine-3-carboxamide dihydrochloride
• Synonyms: N-(piperidin-4-yl)pyridine-3-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD13196058
• PubChem SID: 164319286
• PubChem CID: 45792316

CALCULATED PROPERTIES

• Acid pKa: 13.9475355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7516413
• LogD (pH = 7.4): -3.062298
• Log P: -0.52635205
• Molar Refractivity: 58.0326 cm^3
• Polarizability: 22.268929 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.28

Product Information

• Purity: 95%