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3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine

ChemBase ID: 321807
Molecular Formular: C20H29N3S
Molecular Mass: 343.52936
Monoisotopic Mass: 343.20821894
SMILES and InChIs

SMILES:
c1(c(C2CN(Cc3ccc(SC)cc3)CCC2)[nH]nc1)CC(C)C
Canonical SMILES:
CSc1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1CC(C)C
InChI:
InChI=1S/C20H29N3S/c1-15(2)11-18-12-21-22-20(18)17-5-4-10-23(14-17)13-16-6-8-19(24-3)9-7-16/h6-9,12,15,17H,4-5,10-11,13-14H2,1-3H3,(H,21,22)
InChIKey:
MSYAGRBZGGQPLK-UHFFFAOYSA-N

Cite this record

CBID:321807 http://www.chembase.cn/molecule-321807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine
IUPAC Traditional name
3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine
Synonyms
3-(4-isobutyl-1H-pyrazol-5-yl)-1-[4-(methylthio)benzyl]piperidine

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)
Acid pKa 15.367632  H Acceptors
H Donor LogD (pH = 5.5) 1.5927495 
LogD (pH = 7.4) 3.261842  Log P 4.691415 
Molar Refractivity 106.4801 cm3 Polarizability 40.696953 Å3
Polar Surface Area 31.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.83  LOG S -4.67 
Polar Surface Area 31.92 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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