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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

ChemBase ID: 322970
Molecular Formular: C21H30N6O2
Molecular Mass: 398.5019
Monoisotopic Mass: 398.24302423
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

Cite this record

CBID:322970 http://www.chembase.cn/molecule-322970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
IUPAC Traditional name
3-{[(1-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
Synonyms
3-({[1-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-piperidinyl]oxy}methyl)pyridine

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)
H Acceptors H Donor
LogD (pH = 5.5) -1.5044347  LogD (pH = 7.4) 0.28940964 
Log P 1.4984732  Molar Refractivity 122.6897 cm3
Polarizability 42.432526 Å3 Polar Surface Area 76.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.96  LOG S -2.67 
Polar Surface Area 76.38 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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