2-[5-benzyl-4-(2-hydroxyacetyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 737522
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)C(=O)CO)c1c(C#N)cccc1
• Canonical SMILES: OCC(=O)N1CC(=O)N(CC1Cc1ccccc1)c1ccccc1C#N
• InChI: InChI=1S/C20H19N3O3/c21-11-16-8-4-5-9-18(16)23-12-17(10-15-6-2-1-3-7-15)22(13-19(23)25)20(26)14-24/h1-9,17,24H,10,12-14H2
• InChIKey: CUVURBRGAZWTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-benzyl-4-(2-hydroxyacetyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[5-benzyl-4-(2-hydroxyacetyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 2-(5-benzyl-4-glycoloyl-2-oxo-1-piperazinyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.1336397
• LogD (pH = 7.4): 1.1336395
• Log P: 1.1336397
• Molar Refractivity: 96.2297 cm^3
• Polarizability: 36.946255 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.618257
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.65
• LOG S: -3.42
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4