Home > Compound List > Compound details
 molecular structure
click picture or here to close

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

ChemBase ID: 460089
Molecular Formular: C22H27N3O2
Molecular Mass: 365.46868
Monoisotopic Mass: 365.21032712
SMILES and InChIs

SMILES:
C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
Canonical SMILES:
COc1ccc(c(c1C)C)CN1CCC2(CC1)Nc1ccccc1NC2=O
InChI:
InChI=1S/C22H27N3O2/c1-15-16(2)20(27-3)9-8-17(15)14-25-12-10-22(11-13-25)21(26)23-18-6-4-5-7-19(18)24-22/h4-9,24H,10-14H2,1-3H3,(H,23,26)
InChIKey:
JQLPGACQRZGDEK-UHFFFAOYSA-N

Cite this record

CBID:460089 http://www.chembase.cn/molecule-460089.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
IUPAC Traditional name
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
Synonyms
1-(4-methoxy-2,3-dimethylbenzyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 32282722 external link Add to cart
Data Source Data ID Price
ChemBridge
32282722 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.973767  H Acceptors
H Donor LogD (pH = 5.5) 0.2691984 
LogD (pH = 7.4) 1.9970714  Log P 3.2336612 
Molar Refractivity 111.2048 cm3 Polarizability 41.265877 Å3
Polar Surface Area 53.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.57  LOG S -4.91 
Polar Surface Area 53.6 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle