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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
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ChemBase ID:
370496
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Molecular Formular:
C23H26FN5O3
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Molecular Mass:
439.4826432
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Monoisotopic Mass:
439.20196794
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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
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Cite this record
CBID:370496 http://www.chembase.cn/molecule-370496.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.935213
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.12462196
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LogD (pH = 7.4)
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1.0415696
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Log P
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1.0722208
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Molar Refractivity
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118.373 cm3
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Polarizability
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44.80365 Å3
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Polar Surface Area
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87.97 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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2.59
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LOG S
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-2.69
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Polar Surface Area
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87.97 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent