1-{2-[2-(6-chloropyrimidin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 62065
• Molecular Formular: C13H18ClN3O
• Molecular Mass: 267.75452
• Monoisotopic Mass: 267.11383989
• SMILES: N1(C(=O)C)C(CCc2cc(ncn2)Cl)CCCC1
• Canonical SMILES: CC(=O)N1CCCCC1CCc1ncnc(c1)Cl
• InChI: InChI=1S/C13H18ClN3O/c1-10(18)17-7-3-2-4-12(17)6-5-11-8-13(14)16-9-15-11/h8-9,12H,2-7H2,1H3
• InChIKey: QJQJDYOOSYSREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(6-chloropyrimidin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[2-(6-chloropyrimidin-4-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-{2-[2-(6-Chloro-pyrimidin-4-yl)-ethyl]-piperidin-1-yl}-ethanone

Database IDs

• MDL Number: MFCD19691534
• PubChem SID: 162027804
• PubChem CID: 66509847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5595138
• LogD (pH = 7.4): 1.5595273
• Log P: 1.5595274
• Molar Refractivity: 72.1467 cm^3
• Polarizability: 27.550114 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false