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1-methyl-3-{1-[(2-methylphenyl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
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ChemBase ID:
323374
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Molecular Formular:
C22H26N4O
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Molecular Mass:
362.46804
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Monoisotopic Mass:
362.21066147
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SMILES and InChIs
SMILES:
n1(c(nn(c1=O)C)C1CN(Cc2c(C)cccc2)CCC1)c1ccccc1
Canonical SMILES:
Cc1ccccc1CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
InChI:
InChI=1S/C22H26N4O/c1-17-9-6-7-10-18(17)15-25-14-8-11-19(16-25)21-23-24(2)22(27)26(21)20-12-4-3-5-13-20/h3-7,9-10,12-13,19H,8,11,14-16H2,1-2H3
InChIKey:
ZRZMLZXPNIQKLY-UHFFFAOYSA-N
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Cite this record
CBID:323374 http://www.chembase.cn/molecule-323374.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-methyl-3-{1-[(2-methylphenyl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
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IUPAC Traditional name
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2-methyl-5-{1-[(2-methylphenyl)methyl]piperidin-3-yl}-4-phenyl-1,2,4-triazol-3-one
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Synonyms
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2-methyl-5-[1-(2-methylbenzyl)piperidin-3-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
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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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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1.6958623
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LogD (pH = 7.4)
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3.4668164
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Log P
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4.42588
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Molar Refractivity
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107.9627 cm3
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Polarizability
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41.391674 Å3
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Polar Surface Area
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39.15 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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3
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H Donor
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0
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Log P
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2.32
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LOG S
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-3.82
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Polar Surface Area
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43.06 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