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

• ChemBase ID: 121072
• Molecular Formular: C11H21N3O2
• Molecular Mass: 227.30334
• Monoisotopic Mass: 227.16337693
• SMILES: C(=O)(N1CCOCC1)CN1CCCNCC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCNCCC1
• InChI: InChI=1S/C11H21N3O2/c15-11(14-6-8-16-9-7-14)10-13-4-1-2-12-3-5-13/h12H,1-10H2
• InChIKey: AJLCKLIXKKMQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)-1-(morpholin-4-yl)ethanone
• Synonyms: 2-(1,4-diazepan-1-yl)-1-morpholinoethanone

Database IDs

• PubChem SID: 162215425
• PubChem CID: 28378705

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.049168
• LogD (pH = 7.4): -3.660236
• Log P: -1.3859068
• Molar Refractivity: 62.3836 cm^3
• Polarizability: 24.498173 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true