2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile

• ChemBase ID: 628090
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: C1(=O)C(N(Cc2c(C#N)cccc2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1ccccc1C#N
• InChI: InChI=1S/C17H23N3O/c1-3-4-9-16-17(21)19(2)10-11-20(16)13-15-8-6-5-7-14(15)12-18/h5-8,16H,3-4,9-11,13H2,1-2H3
• InChIKey: RZUKKPZOEFGSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
• Synonyms: 2-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1201086
• LogD (pH = 7.4): 2.6830585
• Log P: 2.6980307
• Molar Refractivity: 84.2734 cm^3
• Polarizability: 32.57971 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -3.56
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 5