N-(pyridin-2-ylmethyl)piperidine-3-carboxamide hydrochloride

• ChemBase ID: 49964
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: C(=O)(C1CNCCC1)NCc1ncccc1.Cl
• Canonical SMILES: O=C(C1CCCNC1)NCc1ccccn1.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c16-12(10-4-3-6-13-8-10)15-9-11-5-1-2-7-14-11;/h1-2,5,7,10,13H,3-4,6,8-9H2,(H,15,16);1H
• InChIKey: DRXJZILOJZLLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)piperidine-3-carboxamide hydrochloride
• Synonyms: N-(2-Pyridinylmethyl)-3-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562796
• PubChem SID: 162054727
• PubChem CID: 56832239

CALCULATED PROPERTIES

• Acid pKa: 14.232639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.162874
• LogD (pH = 7.4): -2.1269615
• Log P: 0.041145667
• Molar Refractivity: 61.5737 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