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3-{1-[1-(2,4-difluorobenzenesulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol

ChemBase ID: 341143
Molecular Formular: C16H20F2N4O3S
Molecular Mass: 386.4168064
Monoisotopic Mass: 386.12241796
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(cc(cc1)F)F)N1CCC(n2nnc(c2)CCCO)CC1
Canonical SMILES:
OCCCc1nnn(c1)C1CCN(CC1)S(=O)(=O)c1ccc(cc1F)F
InChI:
InChI=1S/C16H20F2N4O3S/c17-12-3-4-16(15(18)10-12)26(24,25)21-7-5-14(6-8-21)22-11-13(19-20-22)2-1-9-23/h3-4,10-11,14,23H,1-2,5-9H2
InChIKey:
FNPWFLODYFZMSS-UHFFFAOYSA-N

Cite this record

CBID:341143 http://www.chembase.cn/molecule-341143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{1-[1-(2,4-difluorobenzenesulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol
IUPAC Traditional name
3-{1-[1-(2,4-difluorobenzenesulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-1-ol
Synonyms
3-(1-{1-[(2,4-difluorophenyl)sulfonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-1-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 15.960429  H Acceptors
H Donor LogD (pH = 5.5) 1.0086908 
LogD (pH = 7.4) 1.0086952  Log P 1.0086954 
Molar Refractivity 102.9716 cm3 Polarizability 35.24274 Å3
Polar Surface Area 88.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.3  LOG S -2.28 
Polar Surface Area 88.32 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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