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N-{[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
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ChemBase ID:
320456
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Molecular Formular:
C24H26N4O3
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Molecular Mass:
418.48824
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Monoisotopic Mass:
418.20049071
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SMILES and InChIs
SMILES:
N1=C(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)CCC(=O)N1
Canonical SMILES:
O=C1CCC(=NN1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C24H26N4O3/c29-22-13-12-21(26-27-22)24(31)28-14-4-5-17(16-28)15-25-23(30)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-16H2,(H,25,30)(H,27,29)
InChIKey:
MOYHGSGQISJUIK-UHFFFAOYSA-N
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Cite this record
CBID:320456 http://www.chembase.cn/molecule-320456.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
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IUPAC Traditional name
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N-{[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
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Synonyms
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N-({1-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide
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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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11.642063
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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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2.211285
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LogD (pH = 7.4)
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2.2112637
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Log P
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2.2112858
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Molar Refractivity
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118.1294 cm3
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Polarizability
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46.045586 Å3
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Polar Surface Area
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90.87 Å2
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Rotatable Bonds
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5
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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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2.68
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LOG S
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-5.76
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Polar Surface Area
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90.87 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