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

• ChemBase ID: 313564
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCc1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O/c24-19-20(22-18-9-5-4-8-17(18)21-19)11-14-23(15-12-20)13-10-16-6-2-1-3-7-16/h1-9,22H,10-15H2,(H,21,24)
• InChIKey: SAPORVRSWVHBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49574122
• LogD (pH = 7.4): 1.1404797
• Log P: 2.653151
• Molar Refractivity: 99.4142 cm^3
• Polarizability: 36.997128 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.25
• LOG S: -4.32
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3