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2-(1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)ethan-1-ol

ChemBase ID: 341649
Molecular Formular: C17H21ClN4O2
Molecular Mass: 348.82724
Monoisotopic Mass: 348.13530361
SMILES and InChIs

SMILES:
c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCC(CC1)CCO
Canonical SMILES:
OCCC1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C17H21ClN4O2/c18-15-3-1-14(2-4-15)11-22-12-16(19-20-22)17(24)21-8-5-13(6-9-21)7-10-23/h1-4,12-13,23H,5-11H2
InChIKey:
AXEIPBHORORJHT-UHFFFAOYSA-N

Cite this record

CBID:341649 http://www.chembase.cn/molecule-341649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)ethan-1-ol
IUPAC Traditional name
2-(1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)ethanol
Synonyms
2-(1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)ethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 17.086569  H Acceptors
H Donor LogD (pH = 5.5) 2.1778657 
LogD (pH = 7.4) 2.1778657  Log P 2.1778657 
Molar Refractivity 104.4559 cm3 Polarizability 35.152664 Å3
Polar Surface Area 71.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.13  LOG S -4.36 
Polar Surface Area 71.25 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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