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

• ChemBase ID: 426400
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCCc1cnccc1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CCCc1cccnc1
• InChI: InChI=1S/C20H24N4O/c25-19-20(23-18-8-2-1-7-17(18)22-19)9-13-24(14-10-20)12-4-6-16-5-3-11-21-15-16/h1-3,5,7-8,11,15,23H,4,6,9-10,12-14H2,(H,22,25)
• InChIKey: LHVZMWRFLFTGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyridin-3-yl)propyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[3-(pyridin-3-yl)propyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[3-(3-pyridinyl)propyl]-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): -1.392946
• LogD (pH = 7.4): 0.40704829
• Log P: 1.8800472
• Molar Refractivity: 101.8583 cm^3
• Polarizability: 37.92947 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -2.33
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4