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

• ChemBase ID: 434503
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CC1CCCCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C19H27N3O/c23-18-19(21-17-9-5-4-8-16(17)20-18)10-12-22(13-11-19)14-15-6-2-1-3-7-15/h4-5,8-9,15,21H,1-3,6-7,10-14H2,(H,20,23)
• InChIKey: ZDPQXAMCVHMPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67538005
• LogD (pH = 7.4): 0.434705
• Log P: 2.7542999
• Molar Refractivity: 95.7916 cm^3
• Polarizability: 35.94881 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.9
• LOG S: -4.82
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2