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N-[(3-chlorophenyl)methyl]-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

ChemBase ID: 322537
Molecular Formular: C22H26ClN3O4
Molecular Mass: 431.91254
Monoisotopic Mass: 431.16118401
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1cc(Cl)ccc1)Cc1cc(cc(c1)OC)OC
Canonical SMILES:
COc1cc(CN2CCNC(=O)C2CC(=O)NCc2cccc(c2)Cl)cc(c1)OC
InChI:
InChI=1S/C22H26ClN3O4/c1-29-18-9-16(10-19(11-18)30-2)14-26-7-6-24-22(28)20(26)12-21(27)25-13-15-4-3-5-17(23)8-15/h3-5,8-11,20H,6-7,12-14H2,1-2H3,(H,24,28)(H,25,27)
InChIKey:
HZWXOJFHVUSYRJ-UHFFFAOYSA-N

Cite this record

CBID:322537 http://www.chembase.cn/molecule-322537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-chlorophenyl)methyl]-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
IUPAC Traditional name
N-[(3-chlorophenyl)methyl]-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
Synonyms
N-(3-chlorobenzyl)-2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11306360 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.253297  H Acceptors
H Donor LogD (pH = 5.5) 1.5032488 
LogD (pH = 7.4) 1.9833395  Log P 1.9946954 
Molar Refractivity 115.0272 cm3 Polarizability 44.789032 Å3
Polar Surface Area 79.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.54  LOG S -2.36 
Polar Surface Area 79.9 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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