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1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
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ChemBase ID:
320248
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Molecular Formular:
C18H23N5O3
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Molecular Mass:
357.40692
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Monoisotopic Mass:
357.18008962
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SMILES and InChIs
SMILES:
c1(nc(on1)CN1CC(c2nc(no2)CC(C)C)CCC1)c1occc1
Canonical SMILES:
CC(Cc1noc(n1)C1CCCN(C1)Cc1onc(n1)c1ccco1)C
InChI:
InChI=1S/C18H23N5O3/c1-12(2)9-15-19-18(26-21-15)13-5-3-7-23(10-13)11-16-20-17(22-25-16)14-6-4-8-24-14/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3
InChIKey:
VWJQMYMSFHSKDK-UHFFFAOYSA-N
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Cite this record
CBID:320248 http://www.chembase.cn/molecule-320248.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
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IUPAC Traditional name
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1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
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Synonyms
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1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(3-isobutyl-1,2,4-oxadiazol-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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.9372207
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LogD (pH = 7.4)
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3.396835
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Log P
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3.5894501
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Molar Refractivity
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107.4457 cm3
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Polarizability
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36.406727 Å3
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Polar Surface Area
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94.22 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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0
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Log P
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2.41
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LOG S
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-2.86
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Polar Surface Area
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94.22 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent