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N-[2-(1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]acetamide
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ChemBase ID:
340582
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Molecular Formular:
C19H24ClN5O2
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Molecular Mass:
389.87916
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Monoisotopic Mass:
389.16185271
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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
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Cite this record
CBID:340582 http://www.chembase.cn/molecule-340582.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]acetamide
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IUPAC Traditional name
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N-[2-(1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]acetamide
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Synonyms
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N-[2-(1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinyl)ethyl]acetamide
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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)
Acid pKa
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15.315963
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.0245461
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LogD (pH = 7.4)
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2.0245464
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Log P
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2.0245464
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Molar Refractivity
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115.3068 cm3
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Polarizability
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39.43464 Å3
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Polar Surface Area
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80.12 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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1.64
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LOG S
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-3.9
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Polar Surface Area
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80.12 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