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

• ChemBase ID: 469940
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O/c1-12-13(2)23-17-11-15(3-4-16(17)22-12)19(25)24-9-5-14(6-10-24)18-20-7-8-21-18/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3,(H,20,21)
• InChIKey: XZOJUVICKKJMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36577642
• LogD (pH = 7.4): 1.0888602
• Log P: 1.1341081
• Molar Refractivity: 94.6969 cm^3
• Polarizability: 37.30172 Å^3
• Polar Surface Area: 74.77 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: 0.39
• LOG S: -1.98
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2