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

1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine

ChemBase ID: 370268
Molecular Formular: C21H22ClN3O2
Molecular Mass: 383.87128
Monoisotopic Mass: 383.14005464
SMILES and InChIs

SMILES:
c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N1CCN(Cc2cnccc2)CC1
Canonical SMILES:
Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)Cc1cccnc1
InChI:
InChI=1S/C21H22ClN3O2/c1-14-10-17-15(2)19(27-20(17)18(22)11-14)21(26)25-8-6-24(7-9-25)13-16-4-3-5-23-12-16/h3-5,10-12H,6-9,13H2,1-2H3
InChIKey:
LIGXUERTHWXUFV-UHFFFAOYSA-N

Cite this record

CBID:370268 http://www.chembase.cn/molecule-370268.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
IUPAC Traditional name
1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
Synonyms
1-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(3-pyridinylmethyl)piperazine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18243631 external link Add to cart
Data Source Data ID Price
ChemBridge
18243631 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.721295  LogD (pH = 7.4) 3.3184805 
Log P 3.3351705  Molar Refractivity 107.0414 cm3
Polarizability 41.664562 Å3 Polar Surface Area 49.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.89  LOG S -3.73 
Polar Surface Area 49.58 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