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

• ChemBase ID: 259412
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: C(=O)(NC1CCNCC1)c1ccncc1.Cl.Cl
• Canonical SMILES: O=C(c1ccncc1)NC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c15-11(9-1-5-12-6-2-9)14-10-3-7-13-8-4-10;;/h1-2,5-6,10,13H,3-4,7-8H2,(H,14,15);2*1H
• InChIKey: XDFRKEISXVFAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858041
• PubChem SID: 164315322
• PubChem CID: 42941947

CALCULATED PROPERTIES

• Acid pKa: 14.273192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7496724
• LogD (pH = 7.4): -3.062275
• Log P: -0.52635205
• Molar Refractivity: 58.0326 cm^3
• Polarizability: 22.26827 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 292°C
• Hydrophobicity(logP): -0.28

Product Information

• Purity: 95%