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

• ChemBase ID: 830813
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(C2CN(C(=O)c3cc4NC(=O)CNc4cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H21N5O2/c1-22-8-6-19-17(22)13-3-2-7-23(11-13)18(25)12-4-5-14-15(9-12)21-16(24)10-20-14/h4-6,8-9,13,20H,2-3,7,10-11H2,1H3,(H,21,24)
• InChIKey: BALREBNRDVOOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-3,4-dihydro-2(1H)-quinoxalinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.345454
• LogD (pH = 7.4): 0.30615032
• Log P: 0.33693618
• Molar Refractivity: 97.3619 cm^3
• Polarizability: 35.12487 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.5
• LOG S: -2.56
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2