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1-(4-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}piperidin-1-yl)butan-1-one

ChemBase ID: 420069
Molecular Formular: C18H29N5OS
Molecular Mass: 363.52076
Monoisotopic Mass: 363.20928157
SMILES and InChIs

SMILES:
n1c(N2CCN(C3CCN(C(=O)CCC)CC3)CC2)ccnc1SC
Canonical SMILES:
CCCC(=O)N1CCC(CC1)N1CCN(CC1)c1ccnc(n1)SC
InChI:
InChI=1S/C18H29N5OS/c1-3-4-17(24)23-9-6-15(7-10-23)21-11-13-22(14-12-21)16-5-8-19-18(20-16)25-2/h5,8,15H,3-4,6-7,9-14H2,1-2H3
InChIKey:
SPYKEAFZMCJPSK-UHFFFAOYSA-N

Cite this record

CBID:420069 http://www.chembase.cn/molecule-420069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}piperidin-1-yl)butan-1-one
IUPAC Traditional name
1-(4-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}piperidin-1-yl)butan-1-one
Synonyms
4-[4-(1-butyrylpiperidin-4-yl)piperazin-1-yl]-2-(methylthio)pyrimidine

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) -0.06655326  LogD (pH = 7.4) 1.7974439 
Log P 2.3051646  Molar Refractivity 105.1696 cm3
Polarizability 39.812073 Å3 Polar Surface Area 52.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.64  LOG S -2.4 
Polar Surface Area 52.57 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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