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

methyl 3-({4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}amino)benzoate

ChemBase ID: 340292
Molecular Formular: C19H28N4O4
Molecular Mass: 376.45002
Monoisotopic Mass: 376.2110554
SMILES and InChIs

SMILES:
C(=O)(N1CCN(CC1)CCN1CCOCC1)Nc1cc(C(=O)OC)ccc1
Canonical SMILES:
COC(=O)c1cccc(c1)NC(=O)N1CCN(CC1)CCN1CCOCC1
InChI:
InChI=1S/C19H28N4O4/c1-26-18(24)16-3-2-4-17(15-16)20-19(25)23-9-7-21(8-10-23)5-6-22-11-13-27-14-12-22/h2-4,15H,5-14H2,1H3,(H,20,25)
InChIKey:
SSZXLAOEDSBCEU-UHFFFAOYSA-N

Cite this record

CBID:340292 http://www.chembase.cn/molecule-340292.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-({4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}amino)benzoate
IUPAC Traditional name
methyl 3-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonylamino}benzoate
Synonyms
methyl 3-({[4-(2-morpholin-4-ylethyl)piperazin-1-yl]carbonyl}amino)benzoate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13852282 external link Add to cart
Data Source Data ID Price
ChemBridge
13852282 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 12.991211  H Acceptors
H Donor LogD (pH = 5.5) -0.9889314 
LogD (pH = 7.4) 0.6400457  Log P 0.9755034 
Molar Refractivity 104.5601 cm3 Polarizability 39.650043 Å3
Polar Surface Area 74.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.89  LOG S -2.71 
Polar Surface Area 74.35 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