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4-(2,6-difluorophenoxy)-1-(hexan-2-yl)piperidine-4-carboxylic acid
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ChemBase ID:
360054
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Molecular Formular:
C18H25F2NO3
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Molecular Mass:
341.3928064
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Monoisotopic Mass:
341.18025011
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SMILES and InChIs
SMILES:
C1(Oc2c(F)cccc2F)(C(=O)O)CCN(CC1)C(CCCC)C
Canonical SMILES:
CCCCC(N1CCC(CC1)(Oc1c(F)cccc1F)C(=O)O)C
InChI:
InChI=1S/C18H25F2NO3/c1-3-4-6-13(2)21-11-9-18(10-12-21,17(22)23)24-16-14(19)7-5-8-15(16)20/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H,22,23)
InChIKey:
MMQUTWREIPVEHF-UHFFFAOYSA-N
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Cite this record
CBID:360054 http://www.chembase.cn/molecule-360054.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(2,6-difluorophenoxy)-1-(hexan-2-yl)piperidine-4-carboxylic acid
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IUPAC Traditional name
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4-(2,6-difluorophenoxy)-1-(hexan-2-yl)piperidine-4-carboxylic acid
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Synonyms
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4-(2,6-difluorophenoxy)-1-(1-methylpentyl)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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3.224676
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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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1.2864156
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LogD (pH = 7.4)
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1.2844168
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Log P
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1.2876109
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Molar Refractivity
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87.4229 cm3
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Polarizability
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33.80992 Å3
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Polar Surface Area
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49.77 Å2
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Rotatable Bonds
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7
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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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1.54
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LOG S
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-5.07
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Polar Surface Area
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49.77 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent