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4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carboxylic acid
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ChemBase ID:
360437
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Molecular Formular:
C17H23F2N3O3
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Molecular Mass:
355.3796264
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Monoisotopic Mass:
355.17074805
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SMILES and InChIs
SMILES:
C1(C(C1)(F)F)C(=O)N1CCC(n2nc(cc2)C(C)(C)C)(C(=O)O)CC1
Canonical SMILES:
OC(=O)C1(CCN(CC1)C(=O)C1CC1(F)F)n1ccc(n1)C(C)(C)C
InChI:
InChI=1S/C17H23F2N3O3/c1-15(2,3)12-4-7-22(20-12)16(14(24)25)5-8-21(9-6-16)13(23)11-10-17(11,18)19/h4,7,11H,5-6,8-10H2,1-3H3,(H,24,25)
InChIKey:
FIVCGYXMCFKKJR-UHFFFAOYSA-N
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Cite this record
CBID:360437 http://www.chembase.cn/molecule-360437.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-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carboxylic acid
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IUPAC Traditional name
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4-(3-tert-butylpyrazol-1-yl)-1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carboxylic acid
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Synonyms
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4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(2,2-difluorocyclopropyl)carbonyl]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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4.1903353
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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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0.60240406
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LogD (pH = 7.4)
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-1.1056038
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Log P
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1.8112538
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Molar Refractivity
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96.8326 cm3
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Polarizability
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32.723385 Å3
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Polar Surface Area
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75.43 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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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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1.21
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LOG S
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-2.83
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Polar Surface Area
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75.43 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent