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2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

ChemBase ID: 370496
Molecular Formular: C23H26FN5O3
Molecular Mass: 439.4826432
Monoisotopic Mass: 439.20196794
SMILES and InChIs

SMILES:
n12c(nc(c1)CNC(=O)CC1N(Cc3c(cc(cc3)OC)F)CCNC1=O)ccc(c2)C
Canonical SMILES:
COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cn2c(n1)ccc(c2)C
InChI:
InChI=1S/C23H26FN5O3/c1-15-3-6-21-27-17(14-29(21)12-15)11-26-22(30)10-20-23(31)25-7-8-28(20)13-16-4-5-18(32-2)9-19(16)24/h3-6,9,12,14,20H,7-8,10-11,13H2,1-2H3,(H,25,31)(H,26,30)
InChIKey:
KGVQTIQHRRRFDB-UHFFFAOYSA-N

Cite this record

CBID:370496 http://www.chembase.cn/molecule-370496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
IUPAC Traditional name
2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
Synonyms
2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18277889 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)
Acid pKa 12.935213  H Acceptors
H Donor LogD (pH = 5.5) 0.12462196 
LogD (pH = 7.4) 1.0415696  Log P 1.0722208 
Molar Refractivity 118.373 cm3 Polarizability 44.80365 Å3
Polar Surface Area 87.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.59  LOG S -2.69 
Polar Surface Area 87.97 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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