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1-{2-oxo-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}-4-phenylbutane-1,2-dione
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ChemBase ID:
370067
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Molecular Formular:
C30H34N4O3
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Molecular Mass:
498.61596
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Monoisotopic Mass:
498.26309097
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SMILES and InChIs
SMILES:
n1(c(=O)c(cc2c1CCN(C(=O)C(=O)CCc1ccccc1)C2)c1ccncc1)CCN1CCCCC1
Canonical SMILES:
O=C(C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1)CCc1ccccc1
InChI:
InChI=1S/C30H34N4O3/c35-28(10-9-23-7-3-1-4-8-23)30(37)33-18-13-27-25(22-33)21-26(24-11-14-31-15-12-24)29(36)34(27)20-19-32-16-5-2-6-17-32/h1,3-4,7-8,11-12,14-15,21H,2,5-6,9-10,13,16-20,22H2
InChIKey:
JKFKVLMGTZIKBO-UHFFFAOYSA-N
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Cite this record
CBID:370067 http://www.chembase.cn/molecule-370067.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{2-oxo-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}-4-phenylbutane-1,2-dione
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IUPAC Traditional name
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1-{2-oxo-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl}-4-phenylbutane-1,2-dione
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Synonyms
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6-(2-oxo-4-phenylbutanoyl)-1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one
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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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19.431883
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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0.7326204
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LogD (pH = 7.4)
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2.3931642
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Log P
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2.7600226
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Molar Refractivity
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146.0888 cm3
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Polarizability
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55.428352 Å3
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Polar Surface Area
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73.82 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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5
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H Donor
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0
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Log P
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2.92
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LOG S
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-4.36
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Polar Surface Area
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75.51 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