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1-(4-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-one

ChemBase ID: 420265
Molecular Formular: C20H34N4O4S
Molecular Mass: 426.57336
Monoisotopic Mass: 426.23007659
SMILES and InChIs

SMILES:
c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CCN(C(=O)C)CC1)CCOC
Canonical SMILES:
COCCn1c(CN2CCN(CC2)C(=O)C)cnc1S(=O)(=O)C1CCCCCC1
InChI:
InChI=1S/C20H34N4O4S/c1-17(25)23-11-9-22(10-12-23)16-18-15-21-20(24(18)13-14-28-2)29(26,27)19-7-5-3-4-6-8-19/h15,19H,3-14,16H2,1-2H3
InChIKey:
UVLNKAOXYVWZQW-UHFFFAOYSA-N

Cite this record

CBID:420265 http://www.chembase.cn/molecule-420265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-one
IUPAC Traditional name
1-(4-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperazin-1-yl)ethanone
Synonyms
1-acetyl-4-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazine

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) 1.0336118  LogD (pH = 7.4) 1.0395876 
Log P 1.0396644  Molar Refractivity 112.6206 cm3
Polarizability 44.538403 Å3 Polar Surface Area 84.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.45  LOG S 0.77 
Polar Surface Area 84.74 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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