1-[4-(4-hydroxyphenyl)butan-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 760413
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C(CCc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)CCC(N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C22H27N3O2/c1-16(6-7-17-8-10-18(26)11-9-17)25-14-12-22(13-15-25)21(27)23-19-4-2-3-5-20(19)24-22/h2-5,8-11,16,24,26H,6-7,12-15H2,1H3,(H,23,27)
• InChIKey: CHRVCELUGZKYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.342862
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.113513485
• LogD (pH = 7.4): 1.3164209
• Log P: 2.95643
• Molar Refractivity: 110.4149 cm^3
• Polarizability: 41.273434 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.42
• LOG S: -4.21
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4