2-[4-(1-benzothiophene-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 864866
• Molecular Formular: C20H15N3O2S
• Molecular Mass: 361.417
• Monoisotopic Mass: 361.08849774
• SMILES: N1(C(=O)CN(C(=O)c2cc3c(scc3)cc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C20H15N3O2S/c21-12-16-3-1-2-4-17(16)23-9-8-22(13-19(23)24)20(25)15-5-6-18-14(11-15)7-10-26-18/h1-7,10-11H,8-9,13H2
• InChIKey: JAEOSEWHQVTHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzothiophene-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[4-(1-benzothiophene-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 2-[4-(1-benzothien-5-ylcarbonyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6081855
• LogD (pH = 7.4): 2.6081855
• Log P: 2.6081855
• Molar Refractivity: 99.5003 cm^3
• Polarizability: 38.582012 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.63
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2