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6-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]-2,3,4,5-tetrahydropyridazin-3-one
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ChemBase ID:
321380
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Molecular Formular:
C19H25N3O2
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Molecular Mass:
327.4207
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Monoisotopic Mass:
327.19467706
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SMILES and InChIs
SMILES:
N1(C(=O)CCC2=NNC(=O)CC2)CC(c2ccccc2)(CCC1)C
Canonical SMILES:
O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)(C)c1ccccc1
InChI:
InChI=1S/C19H25N3O2/c1-19(15-6-3-2-4-7-15)12-5-13-22(14-19)18(24)11-9-16-8-10-17(23)21-20-16/h2-4,6-7H,5,8-14H2,1H3,(H,21,23)
InChIKey:
XTRNBDOWFBZZEY-UHFFFAOYSA-N
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Cite this record
CBID:321380 http://www.chembase.cn/molecule-321380.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]-2,3,4,5-tetrahydropyridazin-3-one
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IUPAC Traditional name
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6-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]-4,5-dihydro-2H-pyridazin-3-one
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Synonyms
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6-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]-4,5-dihydropyridazin-3(2H)-one
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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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11.884602
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.7700257
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LogD (pH = 7.4)
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1.7701027
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Log P
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1.7701164
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Molar Refractivity
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92.983 cm3
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Polarizability
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35.953674 Å3
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Polar Surface Area
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61.77 Å2
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Rotatable Bonds
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4
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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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1
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Log P
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1.21
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LOG S
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-4.43
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Polar Surface Area
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61.77 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent