3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 554605
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C15H18N4O3/c1-18-6-7-19(8-10(18)9-20)15(22)13-14(21)17-12-5-3-2-4-11(12)16-13/h2-5,10,20H,6-9H2,1H3,(H,17,21)
• InChIKey: UWECAJAAEXAZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]-1H-quinoxalin-2-one
• Synonyms: 3-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]carbonyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2493402
• LogD (pH = 7.4): -0.046783835
• Log P: 0.04574357
• Molar Refractivity: 84.3777 cm^3
• Polarizability: 30.742302 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.25
• LOG S: -2.5
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2