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1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(2-phenylethyl)piperidine

ChemBase ID: 340044
Molecular Formular: C18H21F2N3O
Molecular Mass: 333.3756464
Monoisotopic Mass: 333.16526875
SMILES and InChIs

SMILES:
c1(nn(cc1)C(F)F)C(=O)N1CCC(CC1)CCc1ccccc1
Canonical SMILES:
O=C(c1ccn(n1)C(F)F)N1CCC(CC1)CCc1ccccc1
InChI:
InChI=1S/C18H21F2N3O/c19-18(20)23-13-10-16(21-23)17(24)22-11-8-15(9-12-22)7-6-14-4-2-1-3-5-14/h1-5,10,13,15,18H,6-9,11-12H2
InChIKey:
IGHSAVUSBBQDHL-UHFFFAOYSA-N

Cite this record

CBID:340044 http://www.chembase.cn/molecule-340044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(2-phenylethyl)piperidine
IUPAC Traditional name
1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-(2-phenylethyl)piperidine
Synonyms
1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-(2-phenylethyl)piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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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) 4.1720333  LogD (pH = 7.4) 4.1720333 
Log P 4.1720333  Molar Refractivity 99.4577 cm3
Polarizability 32.94818 Å3 Polar Surface Area 38.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.11  LOG S -3.43 
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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