1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 387233
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(c(cc1)OCC)CO)CC2
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H27N3O3/c1-2-28-20-8-7-16(13-17(20)15-26)14-25-11-9-22(10-12-25)21(27)23-18-5-3-4-6-19(18)24-22/h3-8,13,24,26H,2,9-12,14-15H2,1H3,(H,23,27)
• InChIKey: ZVUWNJPCJGBWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[4-ethoxy-3-(hydroxymethyl)benzyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.96517
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.73465717
• LogD (pH = 7.4): 1.0355022
• Log P: 1.7962767
• Molar Refractivity: 112.6869 cm^3
• Polarizability: 42.029026 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.0
• LOG S: -3.69
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5