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N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide

ChemBase ID: 370319
Molecular Formular: C23H31F3N4O
Molecular Mass: 436.5136496
Monoisotopic Mass: 436.24499629
SMILES and InChIs

SMILES:
C(c1cc(CCN2CCC(CN(C(=O)CCc3cn(nc3)C)C)CC2)ccc1)(F)(F)F
Canonical SMILES:
O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)CCc1cnn(c1)C
InChI:
InChI=1S/C23H31F3N4O/c1-28(22(31)7-6-20-15-27-29(2)17-20)16-19-9-12-30(13-10-19)11-8-18-4-3-5-21(14-18)23(24,25)26/h3-5,14-15,17,19H,6-13,16H2,1-2H3
InChIKey:
IXGOJILJXUFOCB-UHFFFAOYSA-N

Cite this record

CBID:370319 http://www.chembase.cn/molecule-370319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
IUPAC Traditional name
N-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
Synonyms
N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.32830504  LogD (pH = 7.4) 1.9454297 
Log P 3.502222  Molar Refractivity 128.096 cm3
Polarizability 43.50679 Å3 Polar Surface Area 41.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.67  LOG S -5.33 
Polar Surface Area 41.37 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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