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methyl 4-(5-{[4-(4-methylphenoxy)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

ChemBase ID: 370749
Molecular Formular: C23H25N3O4
Molecular Mass: 407.4623
Monoisotopic Mass: 407.1845063
SMILES and InChIs

SMILES:
n1c(noc1CN1CCC(Oc2ccc(cc2)C)CC1)c1ccc(C(=O)OC)cc1
Canonical SMILES:
COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)Oc1ccc(cc1)C
InChI:
InChI=1S/C23H25N3O4/c1-16-3-9-19(10-4-16)29-20-11-13-26(14-12-20)15-21-24-22(25-30-21)17-5-7-18(8-6-17)23(27)28-2/h3-10,20H,11-15H2,1-2H3
InChIKey:
BYAWNJMVAUEPCC-UHFFFAOYSA-N

Cite this record

CBID:370749 http://www.chembase.cn/molecule-370749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(5-{[4-(4-methylphenoxy)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
IUPAC Traditional name
methyl 4-(5-{[4-(4-methylphenoxy)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
Synonyms
methyl 4-(5-{[4-(4-methylphenoxy)-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

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) 2.9494195  LogD (pH = 7.4) 4.296375 
Log P 4.434558  Molar Refractivity 125.0056 cm3
Polarizability 44.018555 Å3 Polar Surface Area 77.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.83  LOG S -4.35 
Polar Surface Area 77.69 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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