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methyl[(2-methylpyridin-4-yl)methyl]{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}amine

ChemBase ID: 360276
Molecular Formular: C17H26N6
Molecular Mass: 314.42854
Monoisotopic Mass: 314.22189486
SMILES and InChIs

SMILES:
n1nc(cn1CC1CCNCC1)CN(Cc1cc(ncc1)C)C
Canonical SMILES:
CN(Cc1nnn(c1)CC1CCNCC1)Cc1ccnc(c1)C
InChI:
InChI=1S/C17H26N6/c1-14-9-16(5-8-19-14)10-22(2)12-17-13-23(21-20-17)11-15-3-6-18-7-4-15/h5,8-9,13,15,18H,3-4,6-7,10-12H2,1-2H3
InChIKey:
RNIGVRCHMCJCDE-UHFFFAOYSA-N

Cite this record

CBID:360276 http://www.chembase.cn/molecule-360276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(2-methylpyridin-4-yl)methyl]{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}amine
IUPAC Traditional name
methyl[(2-methylpyridin-4-yl)methyl]{[1-(piperidin-4-ylmethyl)-1,2,3-triazol-4-yl]methyl}amine
Synonyms
N-methyl-1-(2-methylpyridin-4-yl)-N-{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}methanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16785946 external link Add to cart
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) -3.3948202  LogD (pH = 7.4) -2.0265174 
Log P 0.7856285  Molar Refractivity 103.3605 cm3
Polarizability 35.531284 Å3 Polar Surface Area 58.87 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.3  LOG S -0.76 
Polar Surface Area 58.87 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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