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(1-{[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

ChemBase ID: 340415
Molecular Formular: C14H20N6O2
Molecular Mass: 304.3476
Monoisotopic Mass: 304.16477391
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(Cn3nnc(c3)CO)CCC2)n(ccn1)C
Canonical SMILES:
OCc1nnn(c1)CC1CCCN(C1)C(=O)c1nccn1C
InChI:
InChI=1S/C14H20N6O2/c1-18-6-4-15-13(18)14(22)19-5-2-3-11(7-19)8-20-9-12(10-21)16-17-20/h4,6,9,11,21H,2-3,5,7-8,10H2,1H3
InChIKey:
NXCSPVKJTKWLPK-UHFFFAOYSA-N

Cite this record

CBID:340415 http://www.chembase.cn/molecule-340415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-{[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
IUPAC Traditional name
(1-{[1-(1-methylimidazole-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
Synonyms
[1-({1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13871191 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.9048605  H Acceptors
H Donor LogD (pH = 5.5) -0.5745102 
LogD (pH = 7.4) -0.57288545  Log P -0.57286453 
Molar Refractivity 92.0528 cm3 Polarizability 30.135849 Å3
Polar Surface Area 89.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.78  LOG S -1.21 
Polar Surface Area 89.07 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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