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

• ChemBase ID: 526778
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCOc1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(OCCN2CCC3(CC2)Nc2ccccc2NC3=O)cccc1C
• InChI: InChI=1S/C22H27N3O2/c1-16-6-5-9-20(17(16)2)27-15-14-25-12-10-22(11-13-25)21(26)23-18-7-3-4-8-19(18)24-22/h3-9,24H,10-15H2,1-2H3,(H,23,26)
• InChIKey: KBQPTGRYFJZVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5604546
• LogD (pH = 7.4): 2.329796
• Log P: 3.310909
• Molar Refractivity: 110.6812 cm^3
• Polarizability: 41.27031 Å^3
• Polar Surface Area: 53.6 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: 4.04
• LOG S: -5.32
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4