N-(pyridin-2-ylmethyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 49965
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: C(=O)(NCc1ncccc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccccn1.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c16-12(10-4-7-13-8-5-10)15-9-11-3-1-2-6-14-11;/h1-3,6,10,13H,4-5,7-9H2,(H,15,16);1H
• InChIKey: KXOJRZOJKAIPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(2-Pyridinylmethyl)-4-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562797
• PubChem SID: 162054728
• PubChem CID: 56832240

CALCULATED PROPERTIES

• Acid pKa: 15.317571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3587155
• LogD (pH = 7.4): -2.7565324
• Log P: -0.11476179
• Molar Refractivity: 61.7277 cm^3
• Polarizability: 24.321854 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false