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

4-({1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)morpholine

ChemBase ID: 341336
Molecular Formular: C21H27FN4O3
Molecular Mass: 402.4624832
Monoisotopic Mass: 402.20671896
SMILES and InChIs

SMILES:
c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CC(CN2CCOCC2)CCC1
Canonical SMILES:
O=C(c1n[nH]c(c1)COc1ccccc1F)N1CCCC(C1)CN1CCOCC1
InChI:
InChI=1S/C21H27FN4O3/c22-18-5-1-2-6-20(18)29-15-17-12-19(24-23-17)21(27)26-7-3-4-16(14-26)13-25-8-10-28-11-9-25/h1-2,5-6,12,16H,3-4,7-11,13-15H2,(H,23,24)
InChIKey:
ZTDMFRPGPQMISF-UHFFFAOYSA-N

Cite this record

CBID:341336 http://www.chembase.cn/molecule-341336.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)morpholine
IUPAC Traditional name
4-({1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)morpholine
Synonyms
4-{[1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-piperidinyl]methyl}morpholine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14006209 external link Add to cart
Data Source Data ID Price
ChemBridge
14006209 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 10.084535  H Acceptors
H Donor LogD (pH = 5.5) 0.05805259 
LogD (pH = 7.4) 1.6253642  Log P 1.9012406 
Molar Refractivity 108.6597 cm3 Polarizability 40.9754 Å3
Polar Surface Area 70.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.77  LOG S -3.4 
Polar Surface Area 70.69 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