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4-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}thiomorpholine

ChemBase ID: 470441
Molecular Formular: C20H33N5OS
Molecular Mass: 391.57392
Monoisotopic Mass: 391.2405817
SMILES and InChIs

SMILES:
c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCC(N2CCSCC2)CC1
Canonical SMILES:
O=C(c1nnn(c1)CCC1CCCCC1)N1CCC(CC1)N1CCSCC1
InChI:
InChI=1S/C20H33N5OS/c26-20(24-9-7-18(8-10-24)23-12-14-27-15-13-23)19-16-25(22-21-19)11-6-17-4-2-1-3-5-17/h16-18H,1-15H2
InChIKey:
XQOFWJZLDYVWTG-UHFFFAOYSA-N

Cite this record

CBID:470441 http://www.chembase.cn/molecule-470441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}thiomorpholine
IUPAC Traditional name
4-{1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}thiomorpholine
Synonyms
4-(1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)thiomorpholine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33954925 external link Add to cart
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) -0.28648955  LogD (pH = 7.4) 1.4679314 
Log P 2.5729358  Molar Refractivity 123.0524 cm3
Polarizability 42.73738 Å3 Polar Surface Area 54.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.25  LOG S -3.91 
Polar Surface Area 54.26 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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