1-[3-(1H-imidazol-2-yl)benzoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 631474
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C22H21N5O2/c28-20(16-5-3-4-15(14-16)19-23-10-11-24-19)27-12-8-22(9-13-27)21(29)25-17-6-1-2-7-18(17)26-22/h1-7,10-11,14,26H,8-9,12-13H2,(H,23,24)(H,25,29)
• InChIKey: UEJFMRWGFMXPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)benzoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)benzoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[3-(1H-imidazol-2-yl)benzoyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.46363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.96307147
• LogD (pH = 7.4): 1.5988805
• Log P: 1.6273856
• Molar Refractivity: 123.0447 cm^3
• Polarizability: 41.761623 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.36
• LOG S: -3.19
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2