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1-ethyl-N-[4-(1H-pyrazol-3-yl)phenyl]piperidin-4-amine
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ChemBase ID:
270541
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Molecular Formular:
C16H22N4
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Molecular Mass:
270.37268
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Monoisotopic Mass:
270.18444672
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SMILES and InChIs
SMILES:
n1c(cc[nH]1)c1ccc(NC2CCN(CC2)CC)cc1
Canonical SMILES:
CCN1CCC(CC1)Nc1ccc(cc1)c1cc[nH]n1
InChI:
InChI=1S/C16H22N4/c1-2-20-11-8-15(9-12-20)18-14-5-3-13(4-6-14)16-7-10-17-19-16/h3-7,10,15,18H,2,8-9,11-12H2,1H3,(H,17,19)
InChIKey:
GIIYLCYLSFAOKG-UHFFFAOYSA-N
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Cite this record
CBID:270541 http://www.chembase.cn/molecule-270541.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-ethyl-N-[4-(1H-pyrazol-3-yl)phenyl]piperidin-4-amine
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IUPAC Traditional name
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1-ethyl-N-[4-(1H-pyrazol-3-yl)phenyl]piperidin-4-amine
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Synonyms
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1-ethyl-N-[4-(1H-pyrazol-3-yl)phenyl]piperidin-4-amine
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.941439
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-1.0946888
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LogD (pH = 7.4)
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0.43409604
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Log P
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2.1668978
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Molar Refractivity
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84.9031 cm3
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Polarizability
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32.96524 Å3
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Polar Surface Area
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43.95 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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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Hydrophobicity(logP)
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2.609
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Show
data source
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Purity
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95%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent