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1-[(4-methylphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-one

ChemBase ID: 323753
Molecular Formular: C20H26N4OS
Molecular Mass: 370.51164
Monoisotopic Mass: 370.18273247
SMILES and InChIs

SMILES:
c1(ncc(s1)CN1CC(=O)N(Cc2ccc(cc2)C)CC1)N1CCCC1
Canonical SMILES:
Cc1ccc(cc1)CN1CCN(CC1=O)Cc1cnc(s1)N1CCCC1
InChI:
InChI=1S/C20H26N4OS/c1-16-4-6-17(7-5-16)13-24-11-10-22(15-19(24)25)14-18-12-21-20(26-18)23-8-2-3-9-23/h4-7,12H,2-3,8-11,13-15H2,1H3
InChIKey:
NNCCQSNCCHHBLG-UHFFFAOYSA-N

Cite this record

CBID:323753 http://www.chembase.cn/molecule-323753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-methylphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-one
IUPAC Traditional name
1-[(4-methylphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-one
Synonyms
1-(4-methylbenzyl)-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-2-piperazinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11478326 external link Add to cart
Data Source Data ID Price
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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) 2.7391977  LogD (pH = 7.4) 3.0820181 
Log P 3.0887284  Molar Refractivity 106.4211 cm3
Polarizability 40.2834 Å3 Polar Surface Area 39.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.57  LOG S -3.24 
Polar Surface Area 39.68 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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