2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile

• ChemBase ID: 458483
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)CN(C(=O)C(CCC)CCC)CC1)c1c(C#N)cccc1
• Canonical SMILES: CCCC(C(=O)N1CCN(C(=O)C1)c1ccccc1C#N)CCC
• InChI: InChI=1S/C19H25N3O2/c1-3-7-15(8-4-2)19(24)21-11-12-22(18(23)14-21)17-10-6-5-9-16(17)13-20/h5-6,9-10,15H,3-4,7-8,11-12,14H2,1-2H3
• InChIKey: PQDFIBHIIRYDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile
• Synonyms: 2-[2-oxo-4-(2-propylpentanoyl)-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.270429
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8997824
• LogD (pH = 7.4): 2.8997831
• Log P: 2.8997831
• Molar Refractivity: 93.0951 cm^3
• Polarizability: 35.933952 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -4.49
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 6