2-[4-(2-methoxy-2-phenylacetyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 573124
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: N1(C(=O)CN(C(=O)C(c2ccccc2)OC)CC1)c1c(C#N)cccc1
• Canonical SMILES: COC(C(=O)N1CCN(C(=O)C1)c1ccccc1C#N)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-26-19(15-7-3-2-4-8-15)20(25)22-11-12-23(18(24)14-22)17-10-6-5-9-16(17)13-21/h2-10,19H,11-12,14H2,1H3
• InChIKey: JCRQOVYYUZPCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxy-2-phenylacetyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[4-(2-methoxy-2-phenylacetyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 2-{4-[methoxy(phenyl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.267221
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6402942
• LogD (pH = 7.4): 1.6402942
• Log P: 1.6402942
• Molar Refractivity: 96.301 cm^3
• Polarizability: 37.012585 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -4.0
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4