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1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
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ChemBase ID:
350127
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Molecular Formular:
C18H22FN3O3
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Molecular Mass:
347.3839832
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Monoisotopic Mass:
347.1645198
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SMILES and InChIs
SMILES:
C1(C(=O)O)(Oc2c(F)cccc2)CCN(Cc2cn(nc2)CC)CC1
Canonical SMILES:
CCn1ncc(c1)CN1CCC(CC1)(Oc1ccccc1F)C(=O)O
InChI:
InChI=1S/C18H22FN3O3/c1-2-22-13-14(11-20-22)12-21-9-7-18(8-10-21,17(23)24)25-16-6-4-3-5-15(16)19/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,24)
InChIKey:
VBOPTNCAWXCHEQ-UHFFFAOYSA-N
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Cite this record
CBID:350127 http://www.chembase.cn/molecule-350127.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
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IUPAC Traditional name
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1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
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Synonyms
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1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
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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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2.9687734
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.5280504
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LogD (pH = 7.4)
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-0.64495987
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Log P
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-0.5290859
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Molar Refractivity
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102.5777 cm3
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Polarizability
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34.919617 Å3
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Polar Surface Area
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67.59 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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5
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H Donor
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1
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Log P
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1.89
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LOG S
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-5.42
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Polar Surface Area
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67.59 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent