1-{4-[(6-chloropyrazin-2-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 62057
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: N1(C(=O)C)CCC(Cc2nc(Cl)cnc2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Cc1cncc(n1)Cl
• InChI: InChI=1S/C12H16ClN3O/c1-9(17)16-4-2-10(3-5-16)6-11-7-14-8-12(13)15-11/h7-8,10H,2-6H2,1H3
• InChIKey: AQKLUGQGYBXJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(6-chloropyrazin-2-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(6-chloropyrazin-2-yl)methyl]piperidin-1-yl}ethanone
• Synonyms: 1-[4-(6-Chloro-pyrazin-2-ylmethyl)-piperidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691525
• PubChem SID: 162027796
• PubChem CID: 66509812

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39561328
• LogD (pH = 7.4): 0.39561462
• Log P: 0.39561462
• Molar Refractivity: 66.7744 cm^3
• Polarizability: 25.652412 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