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

• ChemBase ID: 62113
• Molecular Formular: C13H17BrN2O
• Molecular Mass: 297.19088
• Monoisotopic Mass: 296.05242517
• SMILES: N1(C(=O)C)CC(Cc2nc(Br)ccc2)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)Cc1cccc(n1)Br
• InChI: InChI=1S/C13H17BrN2O/c1-10(17)16-7-3-4-11(9-16)8-12-5-2-6-13(14)15-12/h2,5-6,11H,3-4,7-9H2,1H3
• InChIKey: LYTLKCLIATXTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691507
• PubChem SID: 162027852
• PubChem CID: 66509958

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8412809
• LogD (pH = 7.4): 1.8412935
• Log P: 1.8412936
• Molar Refractivity: 71.4532 cm^3
• Polarizability: 27.474192 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false