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

2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

ChemBase ID: 323151
Molecular Formular: C23H35N3O5
Molecular Mass: 433.5411
Monoisotopic Mass: 433.25767124
SMILES and InChIs

SMILES:
C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CCC1CCOCC1)C
Canonical SMILES:
COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(CCC1CCOCC1)C
InChI:
InChI=1S/C23H35N3O5/c1-25(10-6-17-7-12-31-13-8-17)22(27)15-19-23(28)24-9-11-26(19)16-18-4-5-20(29-2)21(14-18)30-3/h4-5,14,17,19H,6-13,15-16H2,1-3H3,(H,24,28)
InChIKey:
QMMUMUHEFZBKQR-UHFFFAOYSA-N

Cite this record

CBID:323151 http://www.chembase.cn/molecule-323151.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
IUPAC Traditional name
2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
Synonyms
2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11390635 external link Add to cart
Data Source Data ID Price
ChemBridge
11390635 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 13.867889  H Acceptors
H Donor LogD (pH = 5.5) 0.12821531 
LogD (pH = 7.4) 0.6645259  Log P 0.6782555 
Molar Refractivity 118.478 cm3 Polarizability 46.187798 Å3
Polar Surface Area 80.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.72  LOG S -0.84 
Polar Surface Area 80.34 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