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N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
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ChemBase ID:
510087
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Molecular Formular:
C19H27FN4
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Molecular Mass:
330.4428832
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Monoisotopic Mass:
330.2219751
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SMILES and InChIs
SMILES:
c1(c(nn(c1)CC)C)CNC1CN(Cc2c(F)cccc2)CCC1
Canonical SMILES:
CCn1nc(c(c1)CNC1CCCN(C1)Cc1ccccc1F)C
InChI:
InChI=1S/C19H27FN4/c1-3-24-13-17(15(2)22-24)11-21-18-8-6-10-23(14-18)12-16-7-4-5-9-19(16)20/h4-5,7,9,13,18,21H,3,6,8,10-12,14H2,1-2H3
InChIKey:
JEOJHFUCDXZOJC-UHFFFAOYSA-N
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Cite this record
CBID:510087 http://www.chembase.cn/molecule-510087.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
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IUPAC Traditional name
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N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
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Synonyms
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N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorobenzyl)-3-piperidinamine
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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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1
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LogD (pH = 5.5)
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-0.5336591
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LogD (pH = 7.4)
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1.165238
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Log P
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2.799017
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Molar Refractivity
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107.6088 cm3
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Polarizability
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36.95137 Å3
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Polar Surface Area
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33.09 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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4
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H Donor
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1
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Log P
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3.21
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LOG S
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-3.24
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Polar Surface Area
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33.09 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