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

• ChemBase ID: 453680
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C1CCN(CC1)CC)CC2
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H28N4O2/c1-2-23-11-7-15(8-12-23)18(25)24-13-9-20(10-14-24)19(26)21-16-5-3-4-6-17(16)22-20/h3-6,15,22H,2,7-14H2,1H3,(H,21,26)
• InChIKey: ZSLYCVRJPVVSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5167437
• LogD (pH = 7.4): -0.94925344
• Log P: 0.71034473
• Molar Refractivity: 104.7927 cm^3
• Polarizability: 38.997803 Å^3
• Polar Surface Area: 64.68 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: 1.84
• LOG S: -3.37
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2