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1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
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ChemBase ID:
470836
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Molecular Formular:
C20H24N4O2
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Molecular Mass:
352.43016
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Monoisotopic Mass:
352.18992603
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SMILES and InChIs
SMILES:
c1(c([nH]nc1)C1CCN(C(=O)C2ON=C(C2)CC)CC1)c1ccccc1
Canonical SMILES:
CCC1=NOC(C1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
InChI:
InChI=1S/C20H24N4O2/c1-2-16-12-18(26-23-16)20(25)24-10-8-15(9-11-24)19-17(13-21-22-19)14-6-4-3-5-7-14/h3-7,13,15,18H,2,8-12H2,1H3,(H,21,22)
InChIKey:
ZRWMXIDHHMAGME-UHFFFAOYSA-N
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Cite this record
CBID:470836 http://www.chembase.cn/molecule-470836.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
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IUPAC Traditional name
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1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
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Synonyms
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1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4-(4-phenyl-1H-pyrazol-5-yl)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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14.256494
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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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2.5176034
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LogD (pH = 7.4)
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2.5274658
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Log P
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2.527593
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Molar Refractivity
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100.2752 cm3
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Polarizability
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39.511036 Å3
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Polar Surface Area
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70.58 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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4
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H Donor
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1
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Log P
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3.5
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LOG S
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-4.76
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Polar Surface Area
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70.58 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