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ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
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ChemBase ID:
398845
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Molecular Formular:
C24H33N3O4
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Molecular Mass:
427.53652
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Monoisotopic Mass:
427.24710655
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SMILES and InChIs
SMILES:
C1(CN(C(=O)CCC2=NNC(=O)CC2)CCC1)(C(=O)OCC)CCCc1ccccc1
Canonical SMILES:
CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCC1=NNC(=O)CC1
InChI:
InChI=1S/C24H33N3O4/c1-2-31-23(30)24(15-6-10-19-8-4-3-5-9-19)16-7-17-27(18-24)22(29)14-12-20-11-13-21(28)26-25-20/h3-5,8-9H,2,6-7,10-18H2,1H3,(H,26,28)
InChIKey:
GDVYBKCUBXMPJM-UHFFFAOYSA-N
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Cite this record
CBID:398845 http://www.chembase.cn/molecule-398845.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
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IUPAC Traditional name
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ethyl 1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
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Synonyms
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ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate
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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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4
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H Donor
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1
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LogD (pH = 5.5)
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2.798173
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LogD (pH = 7.4)
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2.798204
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Log P
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2.798217
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Molar Refractivity
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118.0209 cm3
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Polarizability
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45.866455 Å3
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Polar Surface Area
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88.07 Å2
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Rotatable Bonds
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10
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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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1
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Log P
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3.86
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LOG S
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-5.51
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Polar Surface Area
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88.07 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