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

ChemBase ID: 370728
Molecular Formular: C16H27N5O2S
Molecular Mass: 353.48288
Monoisotopic Mass: 353.18854613
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(C(=O)CSC)CC1)CN1CCOCC1)C
Canonical SMILES:
CSCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
InChI:
InChI=1S/C16H27N5O2S/c1-19-14(11-20-7-9-23-10-8-20)17-18-16(19)13-3-5-21(6-4-13)15(22)12-24-2/h13H,3-12H2,1-2H3
InChIKey:
FOXDIXNZPWGTCT-UHFFFAOYSA-N

Cite this record

CBID:370728 http://www.chembase.cn/molecule-370728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
IUPAC Traditional name
1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
Synonyms
4-[(4-methyl-5-{1-[(methylthio)acetyl]piperidin-4-yl}-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)
H Acceptors H Donor
LogD (pH = 5.5) -0.70234615  LogD (pH = 7.4) -0.6366823 
Log P -0.63577753  Molar Refractivity 97.9883 cm3
Polarizability 37.026337 Å3 Polar Surface Area 63.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.22  LOG S -3.27 
Polar Surface Area 63.49 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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