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

• ChemBase ID: 572096
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(c(cc1)O)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C20H21N3O3/c1-13-12-14(6-7-17(13)24)18(25)23-10-8-20(9-11-23)19(26)21-15-4-2-3-5-16(15)22-20/h2-7,12,22,24H,8-11H2,1H3,(H,21,26)
• InChIKey: MDNLHNHWNBVINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.828907
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9307388
• LogD (pH = 7.4): 1.915157
• Log P: 1.9309415
• Molar Refractivity: 102.0104 cm^3
• Polarizability: 37.062817 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.51
• LOG S: -2.47
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 1