1-{4-[(3-chloropyrazin-2-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 62058
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: N1(C(=O)C)CCC(Cc2c(nccn2)Cl)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Cc1nccnc1Cl
• InChI: InChI=1S/C12H16ClN3O/c1-9(17)16-6-2-10(3-7-16)8-11-12(13)15-5-4-14-11/h4-5,10H,2-3,6-8H2,1H3
• InChIKey: MEDWCFOUMGWVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-chloropyrazin-2-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-chloropyrazin-2-yl)methyl]piperidin-1-yl}ethanone
• Synonyms: 1-[4-(3-Chloro-pyrazin-2-ylmethyl)-piperidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691521
• PubChem SID: 162027797
• PubChem CID: 66509801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39561072
• LogD (pH = 7.4): 0.3956146
• Log P: 0.39561462
• Molar Refractivity: 66.7744 cm^3
• Polarizability: 25.651241 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