1-cyclopentanecarbonyl-1,4-diazepane

• ChemBase ID: 255297
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: C(=O)(N1CCCNCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)N1CCNCCC1
• InChI: InChI=1S/C11H20N2O/c14-11(10-4-1-2-5-10)13-8-3-6-12-7-9-13/h10,12H,1-9H2
• InChIKey: IAKLBIUEDKQHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-1,4-diazepane
• IUPAC Traditional name: 1-cyclopentanecarbonyl-1,4-diazepane
• Synonyms: 1-(cyclopentylcarbonyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD08444717
• PubChem SID: 164311207
• PubChem CID: 16228161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2691607
• LogD (pH = 7.4): -0.6364573
• Log P: 0.61002874
• Molar Refractivity: 56.4813 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.398

Product Information

• Purity: 95%