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1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

ChemBase ID: 370386
Molecular Formular: C18H23N3OS
Molecular Mass: 329.45972
Monoisotopic Mass: 329.15618337
SMILES and InChIs

SMILES:
c1(n(ccn1)CC)C1CCN(C(=O)CSc2ccccc2)CC1
Canonical SMILES:
CCn1ccnc1C1CCN(CC1)C(=O)CSc1ccccc1
InChI:
InChI=1S/C18H23N3OS/c1-2-20-13-10-19-18(20)15-8-11-21(12-9-15)17(22)14-23-16-6-4-3-5-7-16/h3-7,10,13,15H,2,8-9,11-12,14H2,1H3
InChIKey:
BLBAROYECIEJEN-UHFFFAOYSA-N

Cite this record

CBID:370386 http://www.chembase.cn/molecule-370386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
IUPAC Traditional name
1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(phenylsulfanyl)ethanone
Synonyms
4-(1-ethyl-1H-imidazol-2-yl)-1-[(phenylthio)acetyl]piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18262174 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 18.84804  H Acceptors
H Donor LogD (pH = 5.5) 1.5807965 
LogD (pH = 7.4) 2.232502  Log P 2.2633028 
Molar Refractivity 95.5017 cm3 Polarizability 36.753498 Å3
Polar Surface Area 38.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.59  LOG S -3.81 
Polar Surface Area 38.13 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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