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1-(oxolane-2-carbonyl)-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidine
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ChemBase ID:
321855
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Molecular Formular:
C20H26N4O2
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Molecular Mass:
354.44604
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Monoisotopic Mass:
354.20557609
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SMILES and InChIs
SMILES:
n1c([nH]nc1CCc1ccccc1)C1CCN(C(=O)C2OCCC2)CC1
Canonical SMILES:
O=C(N1CCC(CC1)c1[nH]nc(n1)CCc1ccccc1)C1CCCO1
InChI:
InChI=1S/C20H26N4O2/c25-20(17-7-4-14-26-17)24-12-10-16(11-13-24)19-21-18(22-23-19)9-8-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,21,22,23)
InChIKey:
QEEAMJJBACBNPF-UHFFFAOYSA-N
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Cite this record
CBID:321855 http://www.chembase.cn/molecule-321855.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(oxolane-2-carbonyl)-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidine
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IUPAC Traditional name
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1-(oxolane-2-carbonyl)-4-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]piperidine
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Synonyms
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4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-(tetrahydrofuran-2-ylcarbonyl)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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8.961705
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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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2.6411717
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LogD (pH = 7.4)
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2.6299863
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Log P
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2.6414068
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Molar Refractivity
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101.0447 cm3
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Polarizability
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38.238583 Å3
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Polar Surface Area
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71.11 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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4
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H Donor
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1
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Log P
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1.39
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LOG S
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-2.97
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Polar Surface Area
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71.11 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