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

• ChemBase ID: 480902
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1CCN(CC1)CC)CC2
• Canonical SMILES: CCN1CCC(CC1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H28N4O/c1-2-22-11-7-15(8-12-22)23-13-9-19(10-14-23)18(24)20-16-5-3-4-6-17(16)21-19/h3-6,15,21H,2,7-14H2,1H3,(H,20,24)
• InChIKey: WKJYOEFWUFUTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1042924
• LogD (pH = 7.4): -1.5030613
• Log P: 1.0236307
• Molar Refractivity: 100.2463 cm^3
• Polarizability: 37.47441 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.43
• LOG S: -3.67
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 2