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

• ChemBase ID: 62074
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: N1(C(=O)C)CC(c2c(nccn2)Cl)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)c1nccnc1Cl
• InChI: InChI=1S/C11H14ClN3O/c1-8(16)15-6-2-3-9(7-15)10-11(12)14-5-4-13-10/h4-5,9H,2-3,6-7H2,1H3
• InChIKey: ZBYSDWUBONRWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691518
• PubChem SID: 162027813
• PubChem CID: 66509983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36291975
• LogD (pH = 7.4): 0.36292058
• Log P: 0.3629206
• Molar Refractivity: 62.0453 cm^3
• Polarizability: 23.895748 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