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

• ChemBase ID: 49937
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: C(=O)(NCc1cnccc1)C1NCCCC1.Cl
• Canonical SMILES: O=C(C1CCCCN1)NCc1cccnc1.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c16-12(11-5-1-2-7-14-11)15-9-10-4-3-6-13-8-10;/h3-4,6,8,11,14H,1-2,5,7,9H2,(H,15,16);1H
• InChIKey: YSGZAJFDJUANIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562777
• PubChem SID: 162054700
• PubChem CID: 56832226

CALCULATED PROPERTIES

• Acid pKa: 15.11643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8044455
• LogD (pH = 7.4): -1.2126178
• Log P: 0.2709614
• Molar Refractivity: 61.8399 cm^3
• Polarizability: 24.321007 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