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5-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide

ChemBase ID: 341193
Molecular Formular: C18H25N5O2
Molecular Mass: 343.4234
Monoisotopic Mass: 343.20082507
SMILES and InChIs

SMILES:
c1(nc(on1)CN(C1CCN(CC1)C)CCc1ccccc1)C(=O)N
Canonical SMILES:
CN1CCC(CC1)N(Cc1onc(n1)C(=O)N)CCc1ccccc1
InChI:
InChI=1S/C18H25N5O2/c1-22-10-8-15(9-11-22)23(12-7-14-5-3-2-4-6-14)13-16-20-18(17(19)24)21-25-16/h2-6,15H,7-13H2,1H3,(H2,19,24)
InChIKey:
RAEBATULZKCPMN-UHFFFAOYSA-N

Cite this record

CBID:341193 http://www.chembase.cn/molecule-341193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide
IUPAC Traditional name
5-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide
Synonyms
5-{[(1-methyl-4-piperidinyl)(2-phenylethyl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide

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 12.183621  H Acceptors
H Donor LogD (pH = 5.5) -2.3296282 
LogD (pH = 7.4) -0.12283393  Log P 1.4023647 
Molar Refractivity 98.1018 cm3 Polarizability 36.707893 Å3
Polar Surface Area 88.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.62  LOG S -3.09 
Polar Surface Area 88.49 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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