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1-{[3-(2-methylphenyl)phenyl]methyl}-3-(1H-pyrazol-5-yl)piperidine
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ChemBase ID:
450159
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Molecular Formular:
C22H25N3
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Molecular Mass:
331.454
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Monoisotopic Mass:
331.20484782
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SMILES and InChIs
SMILES:
c1([nH]ncc1)C1CN(Cc2cc(c3c(C)cccc3)ccc2)CCC1
Canonical SMILES:
Cc1ccccc1c1cccc(c1)CN1CCCC(C1)c1[nH]ncc1
InChI:
InChI=1S/C22H25N3/c1-17-6-2-3-10-21(17)19-8-4-7-18(14-19)15-25-13-5-9-20(16-25)22-11-12-23-24-22/h2-4,6-8,10-12,14,20H,5,9,13,15-16H2,1H3,(H,23,24)
InChIKey:
ZSGQDDJDISZTLL-UHFFFAOYSA-N
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Cite this record
CBID:450159 http://www.chembase.cn/molecule-450159.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{[3-(2-methylphenyl)phenyl]methyl}-3-(1H-pyrazol-5-yl)piperidine
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IUPAC Traditional name
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1-{[3-(2-methylphenyl)phenyl]methyl}-3-(2H-pyrazol-3-yl)piperidine
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Synonyms
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1-[(2'-methyl-3-biphenylyl)methyl]-3-(1H-pyrazol-5-yl)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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14.365505
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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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1.1491216
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LogD (pH = 7.4)
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2.4347503
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Log P
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4.5342665
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Molar Refractivity
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105.1068 cm3
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Polarizability
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41.32992 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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4
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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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4.68
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LOG S
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-5.14
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Polar Surface Area
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31.92 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent