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

• ChemBase ID: 257942
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: C(=O)(NC1CCNCC1)c1ncccc1.Cl.Cl
• Canonical SMILES: O=C(c1ccccn1)NC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c15-11(10-3-1-2-6-13-10)14-9-4-7-12-8-5-9;;/h1-3,6,9,12H,4-5,7-8H2,(H,14,15);2*1H
• InChIKey: FPHGQKWTHSSBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-yl)pyridine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-(piperidin-4-yl)pyridine-2-carboxamide dihydrochloride
• Synonyms: N-piperidin-4-ylpyridine-2-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD11505575
• PubChem SID: 164313852
• PubChem CID: 42941945

CALCULATED PROPERTIES

• Acid pKa: 14.684658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3607213
• LogD (pH = 7.4): -2.6763859
• Log P: -0.14050174
• Molar Refractivity: 57.6606 cm^3
• Polarizability: 22.273832 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.07

Product Information

• Purity: 95%