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2-methoxy-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

ChemBase ID: 340340
Molecular Formular: C16H27N5O3
Molecular Mass: 337.41728
Monoisotopic Mass: 337.21138975
SMILES and InChIs

SMILES:
n1(c(nnc1CN1CCOCC1)C1CN(C(=O)COC)CCC1)C
Canonical SMILES:
COCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
InChI:
InChI=1S/C16H27N5O3/c1-19-14(11-20-6-8-24-9-7-20)17-18-16(19)13-4-3-5-21(10-13)15(22)12-23-2/h13H,3-12H2,1-2H3
InChIKey:
VEAROGMYSHTWAK-UHFFFAOYSA-N

Cite this record

CBID:340340 http://www.chembase.cn/molecule-340340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
IUPAC Traditional name
2-methoxy-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
Synonyms
4-({5-[1-(methoxyacetyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.830547  H Acceptors
H Donor LogD (pH = 5.5) -1.3339651 
LogD (pH = 7.4) -1.2684685  Log P -1.2675662 
Molar Refractivity 91.8075 cm3 Polarizability 34.68171 Å3
Polar Surface Area 72.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.54  LOG S -2.51 
Polar Surface Area 72.72 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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