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

• ChemBase ID: 121073
• Molecular Formular: C12H23N3O
• Molecular Mass: 225.33052
• Monoisotopic Mass: 225.18411237
• SMILES: C(=O)(N1CCCCC1)CN1CCCNCC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCNCCC1
• InChI: InChI=1S/C12H23N3O/c16-12(15-8-2-1-3-9-15)11-14-7-4-5-13-6-10-14/h13H,1-11H2
• InChIKey: HXTWSKMCJXIUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215426
• PubChem CID: 28378489

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.07268
• LogD (pH = 7.4): -2.5986156
• Log P: -0.3170402
• Molar Refractivity: 65.4511 cm^3
• Polarizability: 25.634712 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true