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4-(1H-imidazol-2-yl)-1-[3-(piperidin-3-yl)benzoyl]piperidine
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ChemBase ID:
341298
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Molecular Formular:
C20H26N4O
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Molecular Mass:
338.44664
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Monoisotopic Mass:
338.21066147
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SMILES and InChIs
SMILES:
C(=O)(N1CCC(c2ncc[nH]2)CC1)c1cc(C2CNCCC2)ccc1
Canonical SMILES:
O=C(c1cccc(c1)C1CCCNC1)N1CCC(CC1)c1ncc[nH]1
InChI:
InChI=1S/C20H26N4O/c25-20(24-11-6-15(7-12-24)19-22-9-10-23-19)17-4-1-3-16(13-17)18-5-2-8-21-14-18/h1,3-4,9-10,13,15,18,21H,2,5-8,11-12,14H2,(H,22,23)
InChIKey:
GNCRQOVWXIPFMV-UHFFFAOYSA-N
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Cite this record
CBID:341298 http://www.chembase.cn/molecule-341298.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(1H-imidazol-2-yl)-1-[3-(piperidin-3-yl)benzoyl]piperidine
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IUPAC Traditional name
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4-(1H-imidazol-2-yl)-1-[3-(piperidin-3-yl)benzoyl]piperidine
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Synonyms
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4-(1H-imidazol-2-yl)-1-(3-piperidin-3-ylbenzoyl)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)
Acid pKa
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12.896632
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-2.2557693
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LogD (pH = 7.4)
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-0.7894644
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Log P
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1.7285538
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Molar Refractivity
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99.4655 cm3
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Polarizability
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37.9723 Å3
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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0.67
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LOG S
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-2.24
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent