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

• ChemBase ID: 706616
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H16N2O4/c1-15-4-5-16(9-13(15)17)14(18)10-2-3-11-12(8-10)20-7-6-19-11/h2-3,8H,4-7,9H2,1H3
• InChIKey: UUVDRBGKGKRNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.485413
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2687614
• LogD (pH = 7.4): -0.26876134
• Log P: -0.26876134
• Molar Refractivity: 71.6184 cm^3
• Polarizability: 27.2277 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: 1.44
• LOG S: -0.002
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 1