6-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 478812
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H17N5O3/c23-15-16(24)21-13-8-10(3-4-12(13)20-15)17(25)22-7-1-2-11(9-22)14-18-5-6-19-14/h3-6,8,11H,1-2,7,9H2,(H,18,19)(H,20,23)(H,21,24)
• InChIKey: IFSHXAPNRMBQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.029274
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.39622837
• LogD (pH = 7.4): 0.3161103
• Log P: 0.35980317
• Molar Refractivity: 92.8447 cm^3
• Polarizability: 33.468884 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.28
• LOG S: -1.89
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 2