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1-(dimethylsulfamoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

ChemBase ID: 460213
Molecular Formular: C14H19FN2O5S
Molecular Mass: 346.3744632
Monoisotopic Mass: 346.09987094
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1)N(C)C
Canonical SMILES:
OC(=O)C1(CCN(CC1)S(=O)(=O)N(C)C)Oc1ccccc1F
InChI:
InChI=1S/C14H19FN2O5S/c1-16(2)23(20,21)17-9-7-14(8-10-17,13(18)19)22-12-6-4-3-5-11(12)15/h3-6H,7-10H2,1-2H3,(H,18,19)
InChIKey:
JXBVFNXPHYPSAB-UHFFFAOYSA-N

Cite this record

CBID:460213 http://www.chembase.cn/molecule-460213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(dimethylsulfamoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(dimethylsulfamoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
Synonyms
1-[(dimethylamino)sulfonyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 32301486 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.4144695  H Acceptors
H Donor LogD (pH = 5.5) -1.6695452 
LogD (pH = 7.4) -2.994838  Log P 0.40444395 
Molar Refractivity 80.7534 cm3 Polarizability 32.211605 Å3
Polar Surface Area 87.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.22  LOG S -2.83 
Polar Surface Area 87.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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