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2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

ChemBase ID: 460157
Molecular Formular: C20H21FN4O2
Molecular Mass: 368.4047432
Monoisotopic Mass: 368.16485415
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CCC(CC1)c1ccncc1
Canonical SMILES:
Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCC(CC1)c1ccncc1
InChI:
InChI=1S/C20H21FN4O2/c21-16-1-2-17-18(11-16)24-19(23-17)12-27-13-20(26)25-9-5-15(6-10-25)14-3-7-22-8-4-14/h1-4,7-8,11,15H,5-6,9-10,12-13H2,(H,23,24)
InChIKey:
WULRDZWRBHXVPR-UHFFFAOYSA-N

Cite this record

CBID:460157 http://www.chembase.cn/molecule-460157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
IUPAC Traditional name
2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
Synonyms
5-fluoro-2-({2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethoxy}methyl)-1H-benzimidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.262709  H Acceptors
H Donor LogD (pH = 5.5) 1.3348279 
LogD (pH = 7.4) 1.5202825  Log P 1.5230588 
Molar Refractivity 98.4079 cm3 Polarizability 38.89608 Å3
Polar Surface Area 71.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.69  LOG S -2.88 
Polar Surface Area 71.11 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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