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4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
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ChemBase ID:
370656
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Molecular Formular:
C20H25F2N3O2
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Molecular Mass:
377.4282064
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Monoisotopic Mass:
377.1914835
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SMILES and InChIs
SMILES:
C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2c(cc(cc2)F)F)CC1
Canonical SMILES:
Fc1ccc(c(c1)F)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
InChI:
InChI=1S/C20H25F2N3O2/c1-19(2,3)17-6-9-25(23-17)20(18(26)27)7-10-24(11-8-20)13-14-4-5-15(21)12-16(14)22/h4-6,9,12H,7-8,10-11,13H2,1-3H3,(H,26,27)
InChIKey:
IMBSSYSWGRJHLI-UHFFFAOYSA-N
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Cite this record
CBID:370656 http://www.chembase.cn/molecule-370656.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
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IUPAC Traditional name
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4-(3-tert-butylpyrazol-1-yl)-1-[(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
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Synonyms
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4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(2,4-difluorobenzyl)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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3.3999453
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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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LogD (pH = 5.5)
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1.3568501
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LogD (pH = 7.4)
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1.1983391
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Log P
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1.3530413
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Molar Refractivity
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109.8762 cm3
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Polarizability
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37.595993 Å3
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Polar Surface Area
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58.36 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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4
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H Donor
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1
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Log P
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3.73
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LOG S
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-7.21
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Polar Surface Area
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58.36 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