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

2-cyclobutyl-5-fluoro-1-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

ChemBase ID: 340246
Molecular Formular: C21H22FN3O2
Molecular Mass: 367.4166832
Monoisotopic Mass: 367.16960518
SMILES and InChIs

SMILES:
c1(nc2c(n1C1CCN(C(=O)c3cocc3)CC1)ccc(c2)F)C1CCC1
Canonical SMILES:
Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)c1cocc1)C1CCC1
InChI:
InChI=1S/C21H22FN3O2/c22-16-4-5-19-18(12-16)23-20(14-2-1-3-14)25(19)17-6-9-24(10-7-17)21(26)15-8-11-27-13-15/h4-5,8,11-14,17H,1-3,6-7,9-10H2
InChIKey:
XPGXEDFWRILJSZ-UHFFFAOYSA-N

Cite this record

CBID:340246 http://www.chembase.cn/molecule-340246.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclobutyl-5-fluoro-1-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
IUPAC Traditional name
2-cyclobutyl-5-fluoro-1-[1-(furan-3-carbonyl)piperidin-4-yl]-1,3-benzodiazole
Synonyms
2-cyclobutyl-5-fluoro-1-[1-(3-furoyl)-4-piperidinyl]-1H-benzimidazole

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13845105 external link Add to cart
Data Source Data ID Price
ChemBridge
13845105 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) 2.741443  LogD (pH = 7.4) 3.209631 
Log P 3.221432  Molar Refractivity 99.4287 cm3
Polarizability 38.63488 Å3 Polar Surface Area 51.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.67  LOG S -5.55 
Polar Surface Area 51.27 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