1-(oxane-4-carbonyl)-2-(piperidin-4-yl)azepane

• ChemBase ID: 273334
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: N1(C(=O)C2CCOCC2)C(C2CCNCC2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1C1CCNCC1)C1CCOCC1
• InChI: InChI=1S/C17H30N2O2/c20-17(15-7-12-21-13-8-15)19-11-3-1-2-4-16(19)14-5-9-18-10-6-14/h14-16,18H,1-13H2
• InChIKey: DVUDXDGNIFYFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-4-carbonyl)-2-(piperidin-4-yl)azepane
• IUPAC Traditional name: 1-(oxane-4-carbonyl)-2-(piperidin-4-yl)azepane
• Synonyms: 1-[(oxan-4-yl)carbonyl]-2-(piperidin-4-yl)azepane

Database IDs

• MDL Number: MFCD19381857
• PubChem SID: 164329244
• PubChem CID: 54592809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9241282
• LogD (pH = 7.4): -1.2557847
• Log P: 1.2971303
• Molar Refractivity: 84.3976 cm^3
• Polarizability: 33.28011 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.303

Product Information

• Purity: 95%