1-[2-(piperidin-4-yl)azepan-1-yl]ethan-1-one

• ChemBase ID: 273033
• Molecular Formular: C13H24N2O
• Molecular Mass: 224.34246
• Monoisotopic Mass: 224.1888634
• SMILES: N1(C(=O)C)C(C2CCNCC2)CCCCC1
• Canonical SMILES: CC(=O)N1CCCCCC1C1CCNCC1
• InChI: InChI=1S/C13H24N2O/c1-11(16)15-10-4-2-3-5-13(15)12-6-8-14-9-7-12/h12-14H,2-10H2,1H3
• InChIKey: PGPPWUWWIXVYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-4-yl)azepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(piperidin-4-yl)azepan-1-yl]ethanone
• Synonyms: 1-[2-(piperidin-4-yl)azepan-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD19381853
• PubChem SID: 164328943
• PubChem CID: 54592721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3451085
• LogD (pH = 7.4): -1.6767902
• Log P: 0.8761246
• Molar Refractivity: 65.6469 cm^3
• Polarizability: 25.950315 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.671

Product Information

• Purity: 95%