1-[2-(6-chloropyrazin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 62598
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: N1(C(c2nc(Cl)cnc2)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC1c1cncc(n1)Cl
• InChI: InChI=1S/C11H14ClN3O/c1-8(16)15-5-3-2-4-10(15)9-6-13-7-11(12)14-9/h6-7,10H,2-5H2,1H3
• InChIKey: ZPPLJNZKJNTQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-chloropyrazin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(6-chloropyrazin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[2-(6-Chloro-pyrazin-2-yl)-piperidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691628
• PubChem SID: 162028337
• PubChem CID: 66510062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67420745
• LogD (pH = 7.4): 0.6742082
• Log P: 0.6742082
• Molar Refractivity: 61.7893 cm^3
• Polarizability: 23.891937 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false