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1-(2-chlorophenyl)-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperazin-2-one
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ChemBase ID:
350022
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Molecular Formular:
C20H25ClN4O
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Molecular Mass:
372.8917
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Monoisotopic Mass:
372.17168912
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SMILES and InChIs
SMILES:
N1(C(=O)CN(Cc2nc([nH]c2)CC2CCCC2)CC1)c1c(Cl)cccc1
Canonical SMILES:
O=C1CN(CCN1c1ccccc1Cl)Cc1c[nH]c(n1)CC1CCCC1
InChI:
InChI=1S/C20H25ClN4O/c21-17-7-3-4-8-18(17)25-10-9-24(14-20(25)26)13-16-12-22-19(23-16)11-15-5-1-2-6-15/h3-4,7-8,12,15H,1-2,5-6,9-11,13-14H2,(H,22,23)
InChIKey:
VPGXQGLYTMCUIK-UHFFFAOYSA-N
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Cite this record
CBID:350022 http://www.chembase.cn/molecule-350022.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-chlorophenyl)-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperazin-2-one
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IUPAC Traditional name
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1-(2-chlorophenyl)-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperazin-2-one
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Synonyms
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1-(2-chlorophenyl)-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-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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13.259038
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.0409856
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LogD (pH = 7.4)
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2.9998493
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Log P
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3.0671153
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Molar Refractivity
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102.9639 cm3
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Polarizability
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40.058434 Å3
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Polar Surface Area
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52.23 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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3
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H Donor
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1
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Log P
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2.77
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LOG S
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-4.28
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Polar Surface Area
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52.23 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