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

• ChemBase ID: 606138
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1ncc[nH]1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H19N5O/c22-15-16(20-13-4-2-1-3-12(13)19-15)5-9-21(10-6-16)11-14-17-7-8-18-14/h1-4,7-8,20H,5-6,9-11H2,(H,17,18)(H,19,22)
• InChIKey: GKZOXOMYZFOQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459732
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8531316
• LogD (pH = 7.4): 0.22394289
• Log P: 0.31918615
• Molar Refractivity: 86.941 cm^3
• Polarizability: 32.03362 Å^3
• Polar Surface Area: 73.05 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: 0.86
• LOG S: -2.1
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2