2-chloro-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 260547
• Molecular Formular: C13H21ClN2O2
• Molecular Mass: 272.77104
• Monoisotopic Mass: 272.1291556
• SMILES: C(=O)(N1CCCCC1)C1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C13H21ClN2O2/c14-10-12(17)15-8-4-11(5-9-15)13(18)16-6-2-1-3-7-16/h11H,1-10H2
• InChIKey: GDTRQGLQEYJMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
• Synonyms: 2-chloro-1-[4-(piperidin-1-ylcarbonyl)piperidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD18838627
• PubChem SID: 164316457
• PubChem CID: 54592458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5182903
• LogD (pH = 7.4): 0.51829386
• Log P: 0.5182939
• Molar Refractivity: 71.152 cm^3
• Polarizability: 27.510637 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.748

Product Information

• Purity: 95%