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

• ChemBase ID: 481684
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1ccc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H21N3O3/c24-13-14-5-7-15(8-6-14)18(25)23-11-9-20(10-12-23)19(26)21-16-3-1-2-4-17(16)22-20/h1-8,22,24H,9-13H2,(H,21,26)
• InChIKey: YDODNDRFYQRRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.968513
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9537355
• LogD (pH = 7.4): 0.9537342
• Log P: 0.9537356
• Molar Refractivity: 101.8042 cm^3
• Polarizability: 37.147163 Å^3
• Polar Surface Area: 81.67 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: 0.24
• LOG S: -3.28
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2