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2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide
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ChemBase ID:
450022
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Molecular Formular:
C17H24FN3O3
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Molecular Mass:
337.3891632
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Monoisotopic Mass:
337.18016986
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1c(F)cccc1
Canonical SMILES:
COCCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
InChI:
InChI=1S/C17H24FN3O3/c1-24-10-4-7-19-16(22)11-15-17(23)20-8-9-21(15)12-13-5-2-3-6-14(13)18/h2-3,5-6,15H,4,7-12H2,1H3,(H,19,22)(H,20,23)
InChIKey:
XZJDQRXWRMRAQI-UHFFFAOYSA-N
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Cite this record
CBID:450022 http://www.chembase.cn/molecule-450022.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide
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IUPAC Traditional name
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2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide
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Synonyms
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2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-methoxypropyl)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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13.380953
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.26845565
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LogD (pH = 7.4)
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0.12882848
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Log P
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0.13720635
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Molar Refractivity
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88.8087 cm3
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Polarizability
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34.20052 Å3
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Polar Surface Area
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70.67 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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4
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H Donor
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2
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Log P
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1.59
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LOG S
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-0.9
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent