1-(azepan-1-yl)-2-(piperazin-1-yl)propan-1-one

• ChemBase ID: 271955
• Molecular Formular: C13H25N3O
• Molecular Mass: 239.3571
• Monoisotopic Mass: 239.19976244
• SMILES: C(=O)(N1CCCCCC1)C(N1CCNCC1)C
• Canonical SMILES: CC(C(=O)N1CCCCCC1)N1CCNCC1
• InChI: InChI=1S/C13H25N3O/c1-12(15-10-6-14-7-11-15)13(17)16-8-4-2-3-5-9-16/h12,14H,2-11H2,1H3
• InChIKey: IORVJBVHTXJJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-(piperazin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-(piperazin-1-yl)propan-1-one
• Synonyms: 1-(azepan-1-yl)-2-(piperazin-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD08444718
• PubChem SID: 164327865
• PubChem CID: 13345094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3981903
• LogD (pH = 7.4): -0.8946247
• Log P: 0.636333
• Molar Refractivity: 69.6806 cm^3
• Polarizability: 27.476744 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%