2-cyclopentyl-1-(1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 255025
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: C(=O)(N1CCCNCC1)CC1CCCC1
• Canonical SMILES: O=C(N1CCNCCC1)CC1CCCC1
• InChI: InChI=1S/C12H22N2O/c15-12(10-11-4-1-2-5-11)14-8-3-6-13-7-9-14/h11,13H,1-10H2
• InChIKey: NSKDECCUVVOBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-(1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 2-cyclopentyl-1-(1,4-diazepan-1-yl)ethanone
• Synonyms: 1-(cyclopentylacetyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD09046639
• PubChem SID: 164310935
• PubChem CID: 16774262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0805652
• LogD (pH = 7.4): -0.44786268
• Log P: 0.79863024
• Molar Refractivity: 61.0564 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%