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methyl[(2-methylpyridin-4-yl)methyl]{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}amine
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ChemBase ID:
360276
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Molecular Formular:
C17H26N6
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Molecular Mass:
314.42854
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Monoisotopic Mass:
314.22189486
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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
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Cite this record
CBID:360276 http://www.chembase.cn/molecule-360276.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl[(2-methylpyridin-4-yl)methyl]{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}amine
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IUPAC Traditional name
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methyl[(2-methylpyridin-4-yl)methyl]{[1-(piperidin-4-ylmethyl)-1,2,3-triazol-4-yl]methyl}amine
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Synonyms
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N-methyl-1-(2-methylpyridin-4-yl)-N-{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}methanamine
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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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1
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LogD (pH = 5.5)
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-3.3948202
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LogD (pH = 7.4)
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-2.0265174
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Log P
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0.7856285
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Molar Refractivity
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103.3605 cm3
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Polarizability
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35.531284 Å3
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Polar Surface Area
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58.87 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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0.3
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LOG S
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-0.76
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Polar Surface Area
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58.87 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