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

• ChemBase ID: 62103
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(C(=O)C)C(CCc2cc(ncc2)Cl)CCCC1
• Canonical SMILES: CC(=O)N1CCCCC1CCc1ccnc(c1)Cl
• InChI: InChI=1S/C14H19ClN2O/c1-11(18)17-9-3-2-4-13(17)6-5-12-7-8-16-14(15)10-12/h7-8,10,13H,2-6,9H2,1H3
• InChIKey: OLOIIKXKJLFCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691516
• PubChem SID: 162027842
• PubChem CID: 66509981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3914316
• LogD (pH = 7.4): 2.3914492
• Log P: 2.3914495
• Molar Refractivity: 73.7493 cm^3
• Polarizability: 28.414133 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false