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N-[2-(1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]acetamide

ChemBase ID: 340582
Molecular Formular: C19H24ClN5O2
Molecular Mass: 389.87916
Monoisotopic Mass: 389.16185271
SMILES and InChIs

SMILES:
c1(C(=O)N2C(CCNC(=O)C)CCCC2)nnn(c1)Cc1c(Cl)cccc1
Canonical SMILES:
CC(=O)NCCC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1Cl
InChI:
InChI=1S/C19H24ClN5O2/c1-14(26)21-10-9-16-7-4-5-11-25(16)19(27)18-13-24(23-22-18)12-15-6-2-3-8-17(15)20/h2-3,6,8,13,16H,4-5,7,9-12H2,1H3,(H,21,26)
InChIKey:
JNEISBXLLYJUED-UHFFFAOYSA-N

Cite this record

CBID:340582 http://www.chembase.cn/molecule-340582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

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 15.315963  H Acceptors
H Donor LogD (pH = 5.5) 2.0245461 
LogD (pH = 7.4) 2.0245464  Log P 2.0245464 
Molar Refractivity 115.3068 cm3 Polarizability 39.43464 Å3
Polar Surface Area 80.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.64  LOG S -3.9 
Polar Surface Area 80.12 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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