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2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-1,3-benzodiazole

ChemBase ID: 370240
Molecular Formular: C24H22FN3O2S
Molecular Mass: 435.5137832
Monoisotopic Mass: 435.14167618
SMILES and InChIs

SMILES:
c1(nc2c(n1C1CCN(Cc3sccc3)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
Canonical SMILES:
Fc1ccc2c(c1)nc(n2C1CCN(CC1)Cc1cccs1)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C24H22FN3O2S/c25-17-4-5-21-20(13-17)26-24(16-3-6-22-23(12-16)30-15-29-22)28(21)18-7-9-27(10-8-18)14-19-2-1-11-31-19/h1-6,11-13,18H,7-10,14-15H2
InChIKey:
OJZSTSQSHWSVSM-UHFFFAOYSA-N

Cite this record

CBID:370240 http://www.chembase.cn/molecule-370240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-1,3-benzodiazole
IUPAC Traditional name
2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-benzodiazole
Synonyms
2-(1,3-benzodioxol-5-yl)-5-fluoro-1-[1-(2-thienylmethyl)-4-piperidinyl]-1H-benzimidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.5407213  LogD (pH = 7.4) 3.1295998 
Log P 4.9380465  Molar Refractivity 127.9037 cm3
Polarizability 47.027603 Å3 Polar Surface Area 39.52 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.96  LOG S -4.55 
Polar Surface Area 39.52 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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