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1-benzyl-N-cyclopropyl-4-oxo-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

ChemBase ID: 321769
Molecular Formular: C28H27N3O3
Molecular Mass: 453.53228
Monoisotopic Mass: 453.20524174
SMILES and InChIs

SMILES:
c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N1CC=C(CC1)c1ccccc1
Canonical SMILES:
O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)N1CCC(=CC1)c1ccccc1
InChI:
InChI=1S/C28H27N3O3/c32-26-24(27(33)29-23-11-12-23)18-30(17-20-7-3-1-4-8-20)19-25(26)28(34)31-15-13-22(14-16-31)21-9-5-2-6-10-21/h1-10,13,18-19,23H,11-12,14-17H2,(H,29,33)
InChIKey:
HSMUYKAEGYXNSQ-UHFFFAOYSA-N

Cite this record

CBID:321769 http://www.chembase.cn/molecule-321769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-N-cyclopropyl-4-oxo-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
IUPAC Traditional name
1-benzyl-N-cyclopropyl-4-oxo-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyridine-3-carboxamide
Synonyms
1-benzyl-N-cyclopropyl-4-oxo-5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.108571  H Acceptors
H Donor LogD (pH = 5.5) 3.2387161 
LogD (pH = 7.4) 3.2387168  Log P 3.2387168 
Molar Refractivity 132.6996 cm3 Polarizability 50.17433 Å3
Polar Surface Area 69.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.44  LOG S -7.04 
Polar Surface Area 71.41 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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