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4-(2,2-dimethylpropyl)-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
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ChemBase ID:
420129
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Molecular Formular:
C20H30N4O4
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Molecular Mass:
390.4766
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Monoisotopic Mass:
390.22670546
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SMILES and InChIs
SMILES:
C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCN(C(=O)c2occc2)CC1
Canonical SMILES:
O=C1NCCN(C1CC(=O)N1CCN(CC1)C(=O)c1ccco1)CC(C)(C)C
InChI:
InChI=1S/C20H30N4O4/c1-20(2,3)14-24-7-6-21-18(26)15(24)13-17(25)22-8-10-23(11-9-22)19(27)16-5-4-12-28-16/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,21,26)
InChIKey:
CIFAUSNBSHCLRU-UHFFFAOYSA-N
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Cite this record
CBID:420129 http://www.chembase.cn/molecule-420129.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(2,2-dimethylpropyl)-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
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IUPAC Traditional name
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4-(2,2-dimethylpropyl)-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
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Synonyms
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4-(2,2-dimethylpropyl)-3-{2-[4-(2-furoyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone
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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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14.100548
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.6023219
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LogD (pH = 7.4)
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-0.11774087
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Log P
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0.09146216
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Molar Refractivity
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104.4925 cm3
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Polarizability
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40.202045 Å3
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Polar Surface Area
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86.1 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.91
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LOG S
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-0.83
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Polar Surface Area
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86.1 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent