N-(pyridin-3-yl)piperidine-4-carboxamide dihydrochloride

• ChemBase ID: 238732
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: C(=O)(Nc1cnccc1)C1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1cccnc1.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c15-11(9-3-6-12-7-4-9)14-10-2-1-5-13-8-10;;/h1-2,5,8-9,12H,3-4,6-7H2,(H,14,15);2*1H
• InChIKey: BEBPVJAUDXZOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-yl)piperidine-4-carboxamide dihydrochloride
• IUPAC Traditional name: N-(pyridin-3-yl)piperidine-4-carboxamide dihydrochloride
• Synonyms: N-(pyridin-3-yl)piperidine-4-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD22378620
• PubChem SID: 164294642
• PubChem CID: 71756226

CALCULATED PROPERTIES

• Acid pKa: 12.595998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1576567
• LogD (pH = 7.4): -2.5450015
• Log P: 0.096861646
• Molar Refractivity: 59.1957 cm^3
• Polarizability: 22.472677 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.104

Product Information

• Purity: 95%