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

N,N-diethyl-1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

ChemBase ID: 460046
Molecular Formular: C27H33FN4O
Molecular Mass: 448.5755232
Monoisotopic Mass: 448.26383992
SMILES and InChIs

SMILES:
c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(C(=O)N(CC)CC)CC1
Canonical SMILES:
CCN(C(=O)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)CC
InChI:
InChI=1S/C27H33FN4O/c1-4-31(5-2)27(33)21-12-14-30(15-13-21)18-23-19-32(25-11-6-8-20(3)16-25)29-26(23)22-9-7-10-24(28)17-22/h6-11,16-17,19,21H,4-5,12-15,18H2,1-3H3
InChIKey:
HRYSNFFVVDGCRM-UHFFFAOYSA-N

Cite this record

CBID:460046 http://www.chembase.cn/molecule-460046.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
IUPAC Traditional name
N,N-diethyl-1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperidine-4-carboxamide
Synonyms
N,N-diethyl-1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 32274464 external link Add to cart
Data Source Data ID Price
ChemBridge
32274464 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) 2.1232266  LogD (pH = 7.4) 3.8411021 
Log P 5.116796  Molar Refractivity 132.4789 cm3
Polarizability 52.05599 Å3 Polar Surface Area 41.37 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.64  LOG S -5.69 
Polar Surface Area 41.37 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