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3-{[(1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
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ChemBase ID:
322970
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Molecular Formular:
C21H30N6O2
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Molecular Mass:
398.5019
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Monoisotopic Mass:
398.24302423
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SMILES and InChIs
SMILES:
c1(nnn(c1)CCN1CCCCC1)C(=O)N1CC(OCc2cnccc2)CCC1
Canonical SMILES:
O=C(c1nnn(c1)CCN1CCCCC1)N1CCCC(C1)OCc1cccnc1
InChI:
InChI=1S/C21H30N6O2/c28-21(20-16-27(24-23-20)13-12-25-9-2-1-3-10-25)26-11-5-7-19(15-26)29-17-18-6-4-8-22-14-18/h4,6,8,14,16,19H,1-3,5,7,9-13,15,17H2
InChIKey:
SOMRBRCHAOGBCK-UHFFFAOYSA-N
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Cite this record
CBID:322970 http://www.chembase.cn/molecule-322970.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{[(1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
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IUPAC Traditional name
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3-{[(1-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
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Synonyms
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3-({[1-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-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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6
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H Donor
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0
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LogD (pH = 5.5)
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-1.5044347
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LogD (pH = 7.4)
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0.28940964
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Log P
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1.4984732
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Molar Refractivity
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122.6897 cm3
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Polarizability
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42.432526 Å3
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Polar Surface Area
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76.38 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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7
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H Donor
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0
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Log P
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0.96
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LOG S
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-2.67
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Polar Surface Area
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76.38 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent