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1-(1-methyl-1H-pyrazole-4-carbonyl)-3-(4-methylphenoxymethyl)piperidine

ChemBase ID: 470829
Molecular Formular: C18H23N3O2
Molecular Mass: 313.39412
Monoisotopic Mass: 313.17902699
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)cn(nc1)C
Canonical SMILES:
Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnn(c1)C
InChI:
InChI=1S/C18H23N3O2/c1-14-5-7-17(8-6-14)23-13-15-4-3-9-21(11-15)18(22)16-10-19-20(2)12-16/h5-8,10,12,15H,3-4,9,11,13H2,1-2H3
InChIKey:
PYLCFMKCPFFOCN-UHFFFAOYSA-N

Cite this record

CBID:470829 http://www.chembase.cn/molecule-470829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-methyl-1H-pyrazole-4-carbonyl)-3-(4-methylphenoxymethyl)piperidine
IUPAC Traditional name
3-(4-methylphenoxymethyl)-1-(1-methylpyrazole-4-carbonyl)piperidine
Synonyms
3-[(4-methylphenoxy)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]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) 2.3668747  LogD (pH = 7.4) 2.3668883 
Log P 2.3668883  Molar Refractivity 101.5778 cm3
Polarizability 34.09309 Å3 Polar Surface Area 47.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.8  LOG S -3.02 
Polar Surface Area 47.36 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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