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

• ChemBase ID: 62097
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(C(=O)C)CC(Cc2cc(ncc2)Cl)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)Cc1ccnc(c1)Cl
• InChI: InChI=1S/C13H17ClN2O/c1-10(17)16-6-2-3-12(9-16)7-11-4-5-15-13(14)8-11/h4-5,8,12H,2-3,6-7,9H2,1H3
• InChIKey: XDENLMQRUPAWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691514
• PubChem SID: 162027836
• PubChem CID: 66509971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8173076
• LogD (pH = 7.4): 1.8173246
• Log P: 1.8173249
• Molar Refractivity: 69.2781 cm^3
• Polarizability: 26.57639 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