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2-ethyl-1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}butan-1-one

ChemBase ID: 321455
Molecular Formular: C23H34N4O3
Molecular Mass: 414.54106
Monoisotopic Mass: 414.26309097
SMILES and InChIs

SMILES:
c1(nonc1C)CN(Cc1cc(OC2CCN(C(=O)C(CC)CC)CC2)ccc1)C
Canonical SMILES:
CCC(C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1nonc1C)C)CC
InChI:
InChI=1S/C23H34N4O3/c1-5-19(6-2)23(28)27-12-10-20(11-13-27)29-21-9-7-8-18(14-21)15-26(4)16-22-17(3)24-30-25-22/h7-9,14,19-20H,5-6,10-13,15-16H2,1-4H3
InChIKey:
RRPXSEADMZZOTP-UHFFFAOYSA-N

Cite this record

CBID:321455 http://www.chembase.cn/molecule-321455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}butan-1-one
IUPAC Traditional name
2-ethyl-1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}butan-1-one
Synonyms
(3-{[1-(2-ethylbutanoyl)-4-piperidinyl]oxy}benzyl)methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

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) 1.6894734  LogD (pH = 7.4) 2.6249795 
Log P 2.6694918  Molar Refractivity 118.2421 cm3
Polarizability 45.261127 Å3 Polar Surface Area 71.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.06  LOG S -2.43 
Polar Surface Area 71.7 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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