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N3-(1-benzylpiperidin-4-yl)-N5-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
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ChemBase ID:
510043
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Molecular Formular:
C25H34N4O3
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Molecular Mass:
438.56246
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Monoisotopic Mass:
438.26309097
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SMILES and InChIs
SMILES:
c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)NC1CCN(Cc2ccccc2)CC1
Canonical SMILES:
CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C25H34N4O3/c1-18(2)9-12-29-16-21(24(31)26-3)23(30)22(17-29)25(32)27-20-10-13-28(14-11-20)15-19-7-5-4-6-8-19/h4-8,16-18,20H,9-15H2,1-3H3,(H,26,31)(H,27,32)
InChIKey:
WQRAGOMTMCGOQH-UHFFFAOYSA-N
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Cite this record
CBID:510043 http://www.chembase.cn/molecule-510043.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N3-(1-benzylpiperidin-4-yl)-N5-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
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IUPAC Traditional name
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N3-(1-benzylpiperidin-4-yl)-N5-methyl-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
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Synonyms
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N-(1-benzyl-4-piperidinyl)-N'-methyl-1-(3-methylbutyl)-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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15.153917
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.3966986
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LogD (pH = 7.4)
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1.3618497
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Log P
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2.0269501
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Molar Refractivity
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126.9834 cm3
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Polarizability
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48.52775 Å3
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Polar Surface Area
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81.75 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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4
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H Donor
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2
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Log P
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1.16
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LOG S
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-5.28
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Polar Surface Area
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83.44 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