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

• ChemBase ID: 786437
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)C2Oc3c(OC2)cccc3)CC(=O)N(CC1)C
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C14H16N2O4/c1-15-6-7-16(8-13(15)17)14(18)12-9-19-10-4-2-3-5-11(10)20-12/h2-5,12H,6-9H2,1H3
• InChIKey: YSXHNNJMSSPRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.610537
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2364047
• LogD (pH = 7.4): -0.23640734
• Log P: -0.23640466
• Molar Refractivity: 70.1921 cm^3
• Polarizability: 27.436928 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: 0.79
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 1