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3-{[(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
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ChemBase ID:
340543
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Molecular Formular:
C27H29N3O3
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Molecular Mass:
443.53746
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Monoisotopic Mass:
443.2208918
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SMILES and InChIs
SMILES:
c1(nc(c(o1)C)CN1CC(OCc2cnccc2)CCC1)c1c2c(c(cc1)OC)cccc2
Canonical SMILES:
COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCCC(C1)OCc1cccnc1)C
InChI:
InChI=1S/C27H29N3O3/c1-19-25(17-30-14-6-8-21(16-30)32-18-20-7-5-13-28-15-20)29-27(33-19)24-11-12-26(31-2)23-10-4-3-9-22(23)24/h3-5,7,9-13,15,21H,6,8,14,16-18H2,1-2H3
InChIKey:
KFVFMMBKSCDKAB-UHFFFAOYSA-N
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Cite this record
CBID:340543 http://www.chembase.cn/molecule-340543.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{[(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
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IUPAC Traditional name
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3-{[(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
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Synonyms
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3-{[(1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine
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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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5
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H Donor
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0
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LogD (pH = 5.5)
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1.7650874
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LogD (pH = 7.4)
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3.4855928
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Log P
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3.9195325
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Molar Refractivity
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138.663 cm3
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Polarizability
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51.476974 Å3
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Polar Surface Area
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60.62 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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4.21
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LOG S
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-4.66
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Polar Surface Area
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60.62 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent