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2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide
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ChemBase ID:
470752
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Molecular Formular:
C23H28N4O3
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Molecular Mass:
408.49342
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Monoisotopic Mass:
408.21614078
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)C1Cc2c(C1)cccc2
Canonical SMILES:
O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCCOc1cccnc1
InChI:
InChI=1S/C23H28N4O3/c28-22(25-9-4-12-30-20-7-3-8-24-16-20)15-21-23(29)26-10-11-27(21)19-13-17-5-1-2-6-18(17)14-19/h1-3,5-8,16,19,21H,4,9-15H2,(H,25,28)(H,26,29)
InChIKey:
AXBZAPKAUAFLPA-UHFFFAOYSA-N
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Cite this record
CBID:470752 http://www.chembase.cn/molecule-470752.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide
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IUPAC Traditional name
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2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide
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Synonyms
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2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyloxy)propyl]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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14.116584
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.89363474
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LogD (pH = 7.4)
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0.6514233
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Log P
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0.8561739
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Molar Refractivity
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113.6789 cm3
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Polarizability
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44.13487 Å3
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Polar Surface Area
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83.56 Å2
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Rotatable Bonds
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8
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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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2
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Log P
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2.62
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LOG S
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-2.47
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Polar Surface Area
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83.56 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent