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N'-(3-fluorophenyl)-N-[(1-propylpiperidin-3-yl)methyl]ethanediamide
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ChemBase ID:
323874
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Molecular Formular:
C17H24FN3O2
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Molecular Mass:
321.3897632
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Monoisotopic Mass:
321.18525524
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SMILES and InChIs
SMILES:
C(=O)(C(=O)NCC1CN(CCC1)CCC)Nc1cc(F)ccc1
Canonical SMILES:
CCCN1CCCC(C1)CNC(=O)C(=O)Nc1cccc(c1)F
InChI:
InChI=1S/C17H24FN3O2/c1-2-8-21-9-4-5-13(12-21)11-19-16(22)17(23)20-15-7-3-6-14(18)10-15/h3,6-7,10,13H,2,4-5,8-9,11-12H2,1H3,(H,19,22)(H,20,23)
InChIKey:
ZCYFWNCDHXJDJV-UHFFFAOYSA-N
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Cite this record
CBID:323874 http://www.chembase.cn/molecule-323874.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N'-(3-fluorophenyl)-N-[(1-propylpiperidin-3-yl)methyl]ethanediamide
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IUPAC Traditional name
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N'-(3-fluorophenyl)-N-[(1-propylpiperidin-3-yl)methyl]ethanediamide
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Synonyms
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N-(3-fluorophenyl)-N'-[(1-propylpiperidin-3-yl)methyl]ethanediamide
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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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10.98026
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-1.2530686
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LogD (pH = 7.4)
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0.012345335
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Log P
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1.9658929
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Molar Refractivity
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89.0941 cm3
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Polarizability
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33.467197 Å3
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Polar Surface Area
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61.44 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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2
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Log P
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2.84
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LOG S
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-3.97
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Polar Surface Area
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61.44 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