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4-(4-benzyl-1H-pyrazol-5-yl)-1-(furan-3-ylmethyl)piperidine
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ChemBase ID:
410039
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Molecular Formular:
C20H23N3O
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Molecular Mass:
321.41612
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Monoisotopic Mass:
321.18411237
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SMILES and InChIs
SMILES:
c1(c([nH]nc1)C1CCN(Cc2cocc2)CC1)Cc1ccccc1
Canonical SMILES:
c1ccc(cc1)Cc1cn[nH]c1C1CCN(CC1)Cc1cocc1
InChI:
InChI=1S/C20H23N3O/c1-2-4-16(5-3-1)12-19-13-21-22-20(19)18-6-9-23(10-7-18)14-17-8-11-24-15-17/h1-5,8,11,13,15,18H,6-7,9-10,12,14H2,(H,21,22)
InChIKey:
SIEDYBPEVGXLKC-UHFFFAOYSA-N
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Cite this record
CBID:410039 http://www.chembase.cn/molecule-410039.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(4-benzyl-1H-pyrazol-5-yl)-1-(furan-3-ylmethyl)piperidine
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IUPAC Traditional name
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4-(4-benzyl-2H-pyrazol-3-yl)-1-(furan-3-ylmethyl)piperidine
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Synonyms
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4-(4-benzyl-1H-pyrazol-5-yl)-1-(3-furylmethyl)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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15.066057
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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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0.81661916
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LogD (pH = 7.4)
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2.5863776
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Log P
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3.5641026
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Molar Refractivity
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97.2788 cm3
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Polarizability
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36.723907 Å3
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Polar Surface Area
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45.06 Å2
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Rotatable Bonds
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5
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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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1
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Log P
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3.4
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LOG S
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-3.64
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Polar Surface Area
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45.06 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