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

• ChemBase ID: 859984
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCCO
• Canonical SMILES: OCCCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C15H21N3O2/c19-11-3-8-18-9-6-15(7-10-18)14(20)16-12-4-1-2-5-13(12)17-15/h1-2,4-5,17,19H,3,6-11H2,(H,16,20)
• InChIKey: KWLCMJHOKDWRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973293
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.989882
• LogD (pH = 7.4): -1.2743217
• Log P: 0.009874336
• Molar Refractivity: 81.2043 cm^3
• Polarizability: 29.929327 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.44
• LOG S: -1.58
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3