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

• ChemBase ID: 598758
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(c(cc1)O)OC)CC2
• Canonical SMILES: COc1cc(ccc1O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H23N3O3/c1-26-18-12-14(6-7-17(18)24)13-23-10-8-20(9-11-23)19(25)21-15-4-2-3-5-16(15)22-20/h2-7,12,22,24H,8-11,13H2,1H3,(H,21,25)
• InChIKey: FRLSLIONZDOEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.933655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5099831
• LogD (pH = 7.4): 1.2456862
• Log P: 1.8178989
• Molar Refractivity: 103.1033 cm^3
• Polarizability: 38.339565 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.7
• LOG S: -3.23
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3