1-{4-[(6-chloropyridin-3-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 63037
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(C(=O)C)CCC(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C13H17ClN2O/c1-10(17)16-6-4-11(5-7-16)8-12-2-3-13(14)15-9-12/h2-3,9,11H,4-8H2,1H3
• InChIKey: GRTUMFXZEHTTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(6-chloropyridin-3-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(6-chloropyridin-3-yl)methyl]piperidin-1-yl}ethanone
• Synonyms: 1-[4-(6-Chloro-pyridin-3-ylmethyl)-piperidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691512
• PubChem SID: 162028776
• PubChem CID: 66509969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7393306
• LogD (pH = 7.4): 1.7393706
• Log P: 1.7393711
• Molar Refractivity: 69.3551 cm^3
• Polarizability: 26.499224 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