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

ChemBase ID: 320179
Molecular Formular: C22H23N3O2
Molecular Mass: 361.43692
Monoisotopic Mass: 361.17902699
SMILES and InChIs

SMILES:
c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1CCCCC1
Canonical SMILES:
C1CCN(CC1)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
InChI:
InChI=1S/C22H23N3O2/c1-3-7-19(8-4-1)25-15-18(14-24-11-5-2-6-12-24)22(23-25)17-9-10-20-21(13-17)27-16-26-20/h1,3-4,7-10,13,15H,2,5-6,11-12,14,16H2
InChIKey:
PFFDUWZEXLERFG-UHFFFAOYSA-N

Cite this record

CBID:320179 http://www.chembase.cn/molecule-320179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine
IUPAC Traditional name
1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}piperidine
Synonyms
1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}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)
H Acceptors H Donor
LogD (pH = 5.5) 1.4033968  LogD (pH = 7.4) 3.0693376 
Log P 4.5071363  Molar Refractivity 105.6355 cm3
Polarizability 42.711926 Å3 Polar Surface Area 39.52 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.61  LOG S -3.68 
Polar Surface Area 39.52 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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