4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-2-one

• ChemBase ID: 728278
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H12N2O4/c15-11-6-14(4-3-13-11)12(16)8-1-2-9-10(5-8)18-7-17-9/h1-2,5H,3-4,6-7H2,(H,13,15)
• InChIKey: ORJNHGPKNMPZSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-2-one
• Synonyms: 4-(1,3-benzodioxol-5-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.275514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38233653
• LogD (pH = 7.4): -0.38233697
• Log P: -0.38233647
• Molar Refractivity: 61.5312 cm^3
• Polarizability: 23.57373 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: 0.21
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1