7-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 792024
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)c2cc3NC(=O)CNc3cc2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C21H27N5O2/c1-2-3-9-25-12-8-22-20(25)15-6-10-26(11-7-15)21(28)16-4-5-17-18(13-16)24-19(27)14-23-17/h4-5,8,12-13,15,23H,2-3,6-7,9-11,14H2,1H3,(H,24,27)
• InChIKey: MWVFNGSCRNENNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8671055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8234863
• LogD (pH = 7.4): 1.474267
• Log P: 1.5049278
• Molar Refractivity: 111.3895 cm^3
• Polarizability: 40.63405 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -2.88
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5