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N-[(2-methyl-1H-indol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
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ChemBase ID:
322750
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Molecular Formular:
C20H28N4O2
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Molecular Mass:
356.46192
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Monoisotopic Mass:
356.22122616
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1cc2cc([nH]c2cc1)C)CC(C)C
Canonical SMILES:
CC(CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)cc([nH]2)C)C
InChI:
InChI=1S/C20H28N4O2/c1-13(2)12-24-7-6-21-20(26)18(24)10-19(25)22-11-15-4-5-17-16(9-15)8-14(3)23-17/h4-5,8-9,13,18,23H,6-7,10-12H2,1-3H3,(H,21,26)(H,22,25)
InChIKey:
JJDPZTUTXPPCQI-UHFFFAOYSA-N
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Cite this record
CBID:322750 http://www.chembase.cn/molecule-322750.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2-methyl-1H-indol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
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IUPAC Traditional name
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N-[(2-methyl-1H-indol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
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Synonyms
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2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[(2-methyl-1H-indol-5-yl)methyl]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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14.393686
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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-0.40887156
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LogD (pH = 7.4)
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1.2028818
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Log P
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1.5241467
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Molar Refractivity
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102.6638 cm3
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Polarizability
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40.764584 Å3
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Polar Surface Area
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77.23 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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3
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H Donor
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3
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Log P
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3.11
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LOG S
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-2.41
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Polar Surface Area
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77.23 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent