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4-(4-butanoylpiperazin-1-yl)-2-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 320595
Molecular Formular: C25H29N3O5
Molecular Mass: 451.51486
Monoisotopic Mass: 451.21072104
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCC)CC1)Cc1c(c(OC)ccc1)OC
Canonical SMILES:
CCCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1OC)OC
InChI:
InChI=1S/C25H29N3O5/c1-4-7-21(29)27-14-12-26(13-15-27)19-10-6-9-18-22(19)25(31)28(24(18)30)16-17-8-5-11-20(32-2)23(17)33-3/h5-6,8-11H,4,7,12-16H2,1-3H3
InChIKey:
ALEVBHOGYWAHPO-UHFFFAOYSA-N

Cite this record

CBID:320595 http://www.chembase.cn/molecule-320595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-butanoylpiperazin-1-yl)-2-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
4-(4-butanoylpiperazin-1-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione
Synonyms
4-(4-butyryl-1-piperazinyl)-2-(2,3-dimethoxybenzyl)-1H-isoindole-1,3(2H)-dione

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)
H Acceptors H Donor
LogD (pH = 5.5) 2.653391  LogD (pH = 7.4) 2.653392 
Log P 2.653392  Molar Refractivity 125.7283 cm3
Polarizability 46.982437 Å3 Polar Surface Area 79.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.29  LOG S -3.72 
Polar Surface Area 79.39 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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