N-(pyridin-3-ylmethyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 49939
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: C(=O)(NCc1cnccc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)NCc1cccnc1.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c16-12(11-3-6-13-7-4-11)15-9-10-2-1-5-14-8-10;/h1-2,5,8,11,13H,3-4,6-7,9H2,(H,15,16);1H
• InChIKey: ZBSJWECFLZMAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(3-Pyridinylmethyl)-4-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562779
• PubChem SID: 162054702
• PubChem CID: 56832228

CALCULATED PROPERTIES

• Acid pKa: 15.365783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4947443
• LogD (pH = 7.4): -2.838791
• Log P: -0.19623369
• Molar Refractivity: 62.2499 cm^3
• Polarizability: 24.321009 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