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4-{4-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]butan-2-yl}morpholine

ChemBase ID: 360421
Molecular Formular: C18H26N4O
Molecular Mass: 314.42524
Monoisotopic Mass: 314.21066147
SMILES and InChIs

SMILES:
n1(c(ncn1)CCC(N1CCOCC1)C)CCc1ccccc1
Canonical SMILES:
CC(N1CCOCC1)CCc1ncnn1CCc1ccccc1
InChI:
InChI=1S/C18H26N4O/c1-16(21-11-13-23-14-12-21)7-8-18-19-15-20-22(18)10-9-17-5-3-2-4-6-17/h2-6,15-16H,7-14H2,1H3
InChIKey:
GTTZEXKQRLTCTI-UHFFFAOYSA-N

Cite this record

CBID:360421 http://www.chembase.cn/molecule-360421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]butan-2-yl}morpholine
IUPAC Traditional name
4-{4-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]butan-2-yl}morpholine
Synonyms
4-{1-methyl-3-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propyl}morpholine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.8546747  LogD (pH = 7.4) 2.2876735 
Log P 2.4660323  Molar Refractivity 104.3205 cm3
Polarizability 35.516277 Å3 Polar Surface Area 43.18 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.91  LOG S -2.12 
Polar Surface Area 43.18 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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