3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 327472
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C20H21N5O2/c1-13-11-15(12-14(2)21-13)24-7-9-25(10-8-24)20(27)18-19(26)23-17-6-4-3-5-16(17)22-18/h3-6,11-12H,7-10H2,1-2H3,(H,23,26)
• InChIKey: VSRJPFOENGCKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
• Synonyms: 3-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]carbonyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0071745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29913825
• LogD (pH = 7.4): 8.985895E-5
• Log P: 1.4951959
• Molar Refractivity: 105.9398 cm^3
• Polarizability: 38.245647 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.71
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2