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ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
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ChemBase ID:
323166
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Molecular Formular:
C25H31FN4O
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Molecular Mass:
422.5382432
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Monoisotopic Mass:
422.24818985
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SMILES and InChIs
SMILES:
n1c(noc1CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC)c1ccccc1
Canonical SMILES:
CCN(Cc1onc(n1)c1ccccc1)CC1CCCN(C1)CCc1cccc(c1)F
InChI:
InChI=1S/C25H31FN4O/c1-2-29(19-24-27-25(28-31-24)22-10-4-3-5-11-22)17-21-9-7-14-30(18-21)15-13-20-8-6-12-23(26)16-20/h3-6,8,10-12,16,21H,2,7,9,13-15,17-19H2,1H3
InChIKey:
OHQBJNFGLRJNBY-UHFFFAOYSA-N
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Cite this record
CBID:323166 http://www.chembase.cn/molecule-323166.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
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IUPAC Traditional name
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ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
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Synonyms
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N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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0.82823336
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LogD (pH = 7.4)
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3.5128942
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Log P
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5.252003
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Molar Refractivity
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134.4578 cm3
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Polarizability
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47.463737 Å3
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Polar Surface Area
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45.4 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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H Acceptors
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5
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H Donor
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0
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Log P
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4.7
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LOG S
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-3.91
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Polar Surface Area
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45.4 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent