3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 644933
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O2/c1-22-14-5-3-2-4-13(14)21-15(17(22)24)18(25)23-10-6-12(7-11-23)16-19-8-9-20-16/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,19,20)
• InChIKey: SWKDNINMVIWWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylquinoxalin-2-one
• Synonyms: 3-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-2(1H)-quinoxalinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19906609
• LogD (pH = 7.4): 0.92207503
• Log P: 0.9673219
• Molar Refractivity: 94.6727 cm^3
• Polarizability: 34.983974 Å^3
• Polar Surface Area: 81.66 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: -0.46
• LOG S: -2.58
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 2