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

• ChemBase ID: 708786
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H19N3O3/c23-14-5-3-4-13(12-14)17(24)22-10-8-19(9-11-22)18(25)20-15-6-1-2-7-16(15)21-19/h1-7,12,21,23H,8-11H2,(H,20,25)
• InChIKey: NIEHFYVZODGESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818364
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4173127
• LogD (pH = 7.4): 1.4013617
• Log P: 1.41752
• Molar Refractivity: 96.9692 cm^3
• Polarizability: 35.300728 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: 1.07
• LOG S: -1.99
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 1