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

• ChemBase ID: 62602
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: N1(C(=O)C)CC(Cc2nc(Cl)cnc2)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)Cc1cncc(n1)Cl
• InChI: InChI=1S/C12H16ClN3O/c1-9(17)16-4-2-3-10(8-16)5-11-6-14-7-12(13)15-11/h6-7,10H,2-5,8H2,1H3
• InChIKey: SCDNWTSNAYXAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691524
• PubChem SID: 162028341
• PubChem CID: 66509811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4735665
• LogD (pH = 7.4): 0.47356835
• Log P: 0.47356835
• Molar Refractivity: 66.6974 cm^3
• Polarizability: 25.725292 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false