2-{4-[2-(morpholin-4-yl)-2-oxoethyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 400066
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)CN(CC(=O)N2CCOCC2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)CC(=O)N1CCOCC1
• InChI: InChI=1S/C17H20N4O3/c18-11-14-3-1-2-4-15(14)21-6-5-19(13-17(21)23)12-16(22)20-7-9-24-10-8-20/h1-4H,5-10,12-13H2
• InChIKey: LNJZNSOLVWMODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(morpholin-4-yl)-2-oxoethyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[2-(morpholin-4-yl)-2-oxoethyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[2-(4-morpholinyl)-2-oxoethyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.495846
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47692105
• LogD (pH = 7.4): -0.44937834
• Log P: -0.44901565
• Molar Refractivity: 87.9932 cm^3
• Polarizability: 33.77441 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.75
• LOG S: -2.5
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 3