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

• ChemBase ID: 595889
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(c(cc1)O)OC)CC2
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H21N3O4/c1-27-17-12-13(6-7-16(17)24)18(25)23-10-8-20(9-11-23)19(26)21-14-4-2-3-5-15(14)22-20/h2-7,12,22,24H,8-11H2,1H3,(H,21,26)
• InChIKey: ACXIFTZORXNEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.946262
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2596943
• LogD (pH = 7.4): 1.2477639
• Log P: 1.2598488
• Molar Refractivity: 103.4324 cm^3
• Polarizability: 37.83693 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.41
• LOG S: -3.08
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2