4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-2-one

• ChemBase ID: 705818
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H14N2O4/c16-12-8-15(4-3-14-12)13(17)9-1-2-10-11(7-9)19-6-5-18-10/h1-2,7H,3-6,8H2,(H,14,16)
• InChIKey: XKMAHPVZXWYLJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-2-one
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-2-one
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.287205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49243745
• LogD (pH = 7.4): -0.49243793
• Log P: -0.49243742
• Molar Refractivity: 66.7217 cm^3
• Polarizability: 25.400692 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: 0.72
• LOG S: -0.34
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1