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

ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

ChemBase ID: 470239
Molecular Formular: C23H33N3O3
Molecular Mass: 399.52642
Monoisotopic Mass: 399.25219193
SMILES and InChIs

SMILES:
c1(c(n(nc1)CC)C)CN1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
Canonical SMILES:
CCOC(=O)C1(CCCN(C1)Cc1cnn(c1C)CC)Cc1cccc(c1)OC
InChI:
InChI=1S/C23H33N3O3/c1-5-26-18(3)20(15-24-26)16-25-12-8-11-23(17-25,22(27)29-6-2)14-19-9-7-10-21(13-19)28-4/h7,9-10,13,15H,5-6,8,11-12,14,16-17H2,1-4H3
InChIKey:
PXFQZOBFMNTGRG-UHFFFAOYSA-N

Cite this record

CBID:470239 http://www.chembase.cn/molecule-470239.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
IUPAC Traditional name
ethyl 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
Synonyms
ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33920620 external link Add to cart
Data Source Data ID Price
ChemBridge
33920620 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) 0.6482972  LogD (pH = 7.4) 2.3779614 
Log P 3.6073077  Molar Refractivity 126.8082 cm3
Polarizability 44.58619 Å3 Polar Surface Area 56.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.21  LOG S -3.37 
Polar Surface Area 56.59 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