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1-cyclopentyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
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ChemBase ID:
341368
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Molecular Formular:
C25H32FN3O3
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Molecular Mass:
441.5382832
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Monoisotopic Mass:
441.24277012
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SMILES and InChIs
SMILES:
c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N(CC(C)C)C
Canonical SMILES:
CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCCc1cccc(c1)F)C1CCCC1)C)C
InChI:
InChI=1S/C25H32FN3O3/c1-17(2)14-28(3)25(32)22-16-29(20-9-4-5-10-20)15-21(23(22)30)24(31)27-12-11-18-7-6-8-19(26)13-18/h6-8,13,15-17,20H,4-5,9-12,14H2,1-3H3,(H,27,31)
InChIKey:
BYMWFIYWVLDLGV-UHFFFAOYSA-N
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Cite this record
CBID:341368 http://www.chembase.cn/molecule-341368.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-cyclopentyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
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IUPAC Traditional name
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1-cyclopentyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
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Synonyms
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1-cyclopentyl-N'-[2-(3-fluorophenyl)ethyl]-N-isobutyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide
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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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14.854178
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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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3.6432693
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LogD (pH = 7.4)
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3.64327
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Log P
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3.64327
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Molar Refractivity
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123.1356 cm3
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Polarizability
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46.674408 Å3
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Polar Surface Area
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69.72 Å2
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Rotatable Bonds
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8
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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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2.19
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LOG S
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-7.05
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Polar Surface Area
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71.41 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent