1-[3-(6-chloropyrazin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 62060
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: N1(C(=O)C)CC(c2nc(Cl)cnc2)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)c1cncc(n1)Cl
• InChI: InChI=1S/C11H14ClN3O/c1-8(16)15-4-2-3-9(7-15)10-5-13-6-11(12)14-10/h5-6,9H,2-4,7H2,1H3
• InChIKey: GSYMNZZXFAJFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-chloropyrazin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(6-chloropyrazin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[3-(6-Chloro-pyrazin-2-yl)-piperidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691522
• PubChem SID: 162027799
• PubChem CID: 66509802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3629195
• LogD (pH = 7.4): 0.36292058
• Log P: 0.3629206
• Molar Refractivity: 62.0453 cm^3
• Polarizability: 23.893145 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