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4-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)acetyl]-1-phenylpiperazin-2-one

ChemBase ID: 470564
Molecular Formular: C21H23N3O4
Molecular Mass: 381.42502
Monoisotopic Mass: 381.16885623
SMILES and InChIs

SMILES:
N1(C(=O)C(c2cc3c(OCO3)cc2)N(C)C)CC(=O)N(CC1)c1ccccc1
Canonical SMILES:
CN(C(C(=O)N1CCN(C(=O)C1)c1ccccc1)c1ccc2c(c1)OCO2)C
InChI:
InChI=1S/C21H23N3O4/c1-22(2)20(15-8-9-17-18(12-15)28-14-27-17)21(26)23-10-11-24(19(25)13-23)16-6-4-3-5-7-16/h3-9,12,20H,10-11,13-14H2,1-2H3
InChIKey:
CZPGTXJWUIBIBO-UHFFFAOYSA-N

Cite this record

CBID:470564 http://www.chembase.cn/molecule-470564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)acetyl]-1-phenylpiperazin-2-one
IUPAC Traditional name
4-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)acetyl]-1-phenylpiperazin-2-one
Synonyms
4-[1,3-benzodioxol-5-yl(dimethylamino)acetyl]-1-phenyl-2-piperazinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.300598  H Acceptors
H Donor LogD (pH = 5.5) 0.28667325 
LogD (pH = 7.4) 1.4005855  Log P 1.4730515 
Molar Refractivity 103.3219 cm3 Polarizability 40.327038 Å3
Polar Surface Area 62.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.58  LOG S -4.18 
Polar Surface Area 62.32 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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