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3-(1-ethyl-1H-imidazol-2-yl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidine
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ChemBase ID:
605300
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Molecular Formular:
C21H25N5O
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Molecular Mass:
363.4561
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Monoisotopic Mass:
363.20591045
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SMILES and InChIs
SMILES:
c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(c2n(ccn2)CC)CCC1
Canonical SMILES:
CCn1ccnc1C1CCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
InChI:
InChI=1S/C21H25N5O/c1-3-25-13-11-22-20(25)17-10-7-12-26(14-17)21(27)18-15(2)23-19(24-18)16-8-5-4-6-9-16/h4-6,8-9,11,13,17H,3,7,10,12,14H2,1-2H3,(H,23,24)
InChIKey:
QZZSPJHFUXSZFG-UHFFFAOYSA-N
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Cite this record
CBID:605300 http://www.chembase.cn/molecule-605300.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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IUPAC name
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3-(1-ethyl-1H-imidazol-2-yl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidine
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IUPAC Traditional name
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3-(1-ethylimidazol-2-yl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidine
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Synonyms
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3-(1-ethyl-1H-imidazol-2-yl)-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperidine
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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)
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Acid pKa
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10.572032
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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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2.0986288
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LogD (pH = 7.4)
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2.7442522
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Log P
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2.7736385
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Molar Refractivity
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116.4469 cm3
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Polarizability
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40.500435 Å3
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Polar Surface Area
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66.81 Å2
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Rotatable Bonds
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4
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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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2.22
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LOG S
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-3.75
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Polar Surface Area
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66.81 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent