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3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one

ChemBase ID: 340385
Molecular Formular: C20H23N3O5
Molecular Mass: 385.41372
Monoisotopic Mass: 385.16377085
SMILES and InChIs

SMILES:
n1c(oc(n1)CCC(=O)N1CC(C(=O)CC)CCC1)c1cc2c(OCO2)cc1
Canonical SMILES:
CCC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C20H23N3O5/c1-2-15(24)14-4-3-9-23(11-14)19(25)8-7-18-21-22-20(28-18)13-5-6-16-17(10-13)27-12-26-16/h5-6,10,14H,2-4,7-9,11-12H2,1H3
InChIKey:
BLFBIXPQOJFXQG-UHFFFAOYSA-N

Cite this record

CBID:340385 http://www.chembase.cn/molecule-340385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one
IUPAC Traditional name
3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one
Synonyms
1-(1-{3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)-1-propanone

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)
Acid pKa 19.633213  H Acceptors
H Donor LogD (pH = 5.5) 1.4502056 
LogD (pH = 7.4) 1.4502057  Log P 1.4502057 
Molar Refractivity 111.2076 cm3 Polarizability 39.04618 Å3
Polar Surface Area 94.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.19  LOG S -2.7 
Polar Surface Area 94.76 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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