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3-(4-benzyl-1H-pyrazol-5-yl)-1-(4,4,4-trifluorobutan-2-yl)piperidine
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ChemBase ID:
360329
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Molecular Formular:
C19H24F3N3
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Molecular Mass:
351.4091696
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Monoisotopic Mass:
351.19223244
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SMILES and InChIs
SMILES:
c1(c(C2CN(C(CC(F)(F)F)C)CCC2)[nH]nc1)Cc1ccccc1
Canonical SMILES:
CC(N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)CC(F)(F)F
InChI:
InChI=1S/C19H24F3N3/c1-14(11-19(20,21)22)25-9-5-8-16(13-25)18-17(12-23-24-18)10-15-6-3-2-4-7-15/h2-4,6-7,12,14,16H,5,8-11,13H2,1H3,(H,23,24)
InChIKey:
MCZHCMHABKOFKS-UHFFFAOYSA-N
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Cite this record
CBID:360329 http://www.chembase.cn/molecule-360329.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(4-benzyl-1H-pyrazol-5-yl)-1-(4,4,4-trifluorobutan-2-yl)piperidine
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IUPAC Traditional name
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3-(4-benzyl-2H-pyrazol-3-yl)-1-(4,4,4-trifluorobutan-2-yl)piperidine
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Synonyms
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3-(4-benzyl-1H-pyrazol-5-yl)-1-(3,3,3-trifluoro-1-methylpropyl)piperidine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.995947
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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1.2907715
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LogD (pH = 7.4)
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3.0804644
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Log P
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4.090046
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Molar Refractivity
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94.3747 cm3
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Polarizability
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34.924843 Å3
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Polar Surface Area
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31.92 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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1
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Log P
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3.37
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LOG S
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-4.07
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Polar Surface Area
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31.92 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent