4-{4-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 778395
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H20N4O4/c1-18(2)16(24)22(17(25)26-18)12-15(23)21-9-7-20(8-10-21)14-5-3-13(11-19)4-6-14/h3-6H,7-10,12H2,1-2H3
• InChIKey: URXXFTSGDYVEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 4-{4-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl}benzonitrile
• Synonyms: 4-{4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.065693
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.216868
• LogD (pH = 7.4): 1.2168751
• Log P: 1.2168751
• Molar Refractivity: 93.1706 cm^3
• Polarizability: 35.360313 Å^3
• Polar Surface Area: 93.95 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: 1.21
• LOG S: -3.1
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 3