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1-({1-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-4-ol

ChemBase ID: 322851
Molecular Formular: C19H35N5O
Molecular Mass: 349.5141
Monoisotopic Mass: 349.28416077
SMILES and InChIs

SMILES:
n1n(cc(n1)CN1CCC(CC1)O)C1CCN(C(CC(C)C)C)CC1
Canonical SMILES:
CC(CC(N1CCC(CC1)n1nnc(c1)CN1CCC(CC1)O)C)C
InChI:
InChI=1S/C19H35N5O/c1-15(2)12-16(3)23-10-4-18(5-11-23)24-14-17(20-21-24)13-22-8-6-19(25)7-9-22/h14-16,18-19,25H,4-13H2,1-3H3
InChIKey:
HAPRODIPNXKBBU-UHFFFAOYSA-N

Cite this record

CBID:322851 http://www.chembase.cn/molecule-322851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-({1-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-4-ol
IUPAC Traditional name
1-({1-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)piperidin-4-ol
Synonyms
1-({1-[1-(1,3-dimethylbutyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-4-ol

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)
Acid pKa 15.179254  H Acceptors
H Donor LogD (pH = 5.5) -3.1708996 
LogD (pH = 7.4) -1.1384987  Log P 1.4154575 
Molar Refractivity 113.3553 cm3 Polarizability 39.696484 Å3
Polar Surface Area 57.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.76  LOG S -1.39 
Polar Surface Area 57.42 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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