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ethyl 2-[4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}amino)phenyl]acetate

ChemBase ID: 341733
Molecular Formular: C20H27N5O3
Molecular Mass: 385.46008
Monoisotopic Mass: 385.21138975
SMILES and InChIs

SMILES:
C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1ccc(CC(=O)OCC)cc1
Canonical SMILES:
CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCN(CC1)Cc1nccn1C
InChI:
InChI=1S/C20H27N5O3/c1-3-28-19(26)14-16-4-6-17(7-5-16)22-20(27)25-12-10-24(11-13-25)15-18-21-8-9-23(18)2/h4-9H,3,10-15H2,1-2H3,(H,22,27)
InChIKey:
HNEXIXSYMMJZLZ-UHFFFAOYSA-N

Cite this record

CBID:341733 http://www.chembase.cn/molecule-341733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}amino)phenyl]acetate
IUPAC Traditional name
ethyl 2-(4-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonylamino}phenyl)acetate
Synonyms
ethyl {4-[({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}carbonyl)amino]phenyl}acetate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.393767  H Acceptors
H Donor LogD (pH = 5.5) 0.6082075 
LogD (pH = 7.4) 1.1939977  Log P 1.2151783 
Molar Refractivity 108.0576 cm3 Polarizability 40.820015 Å3
Polar Surface Area 79.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.21  LOG S -3.04 
Polar Surface Area 79.7 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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