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5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-oxo-3-[3-(pyridine-3-carbonyl)piperidin-1-yl]propyl}pyrrolidin-2-one
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ChemBase ID:
340885
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Molecular Formular:
C26H30FN3O4
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Molecular Mass:
467.5325032
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Monoisotopic Mass:
467.22203468
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SMILES and InChIs
SMILES:
N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC(C(=O)c2cnccc2)CCC1
Canonical SMILES:
COc1cc(ccc1F)CC1(CCC(=O)N2CCCC(C2)C(=O)c2cccnc2)CCC(=O)N1
InChI:
InChI=1S/C26H30FN3O4/c1-34-22-14-18(6-7-21(22)27)15-26(10-8-23(31)29-26)11-9-24(32)30-13-3-5-20(17-30)25(33)19-4-2-12-28-16-19/h2,4,6-7,12,14,16,20H,3,5,8-11,13,15,17H2,1H3,(H,29,31)
InChIKey:
RUEFLCGXQXTTCU-UHFFFAOYSA-N
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Cite this record
CBID:340885 http://www.chembase.cn/molecule-340885.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-oxo-3-[3-(pyridine-3-carbonyl)piperidin-1-yl]propyl}pyrrolidin-2-one
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IUPAC Traditional name
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5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-oxo-3-[3-(pyridine-3-carbonyl)piperidin-1-yl]propyl}pyrrolidin-2-one
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Synonyms
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5-(4-fluoro-3-methoxybenzyl)-5-{3-oxo-3-[3-(3-pyridinylcarbonyl)-1-piperidinyl]propyl}-2-pyrrolidinone
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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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13.327277
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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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LogD (pH = 5.5)
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1.804211
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LogD (pH = 7.4)
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1.8116467
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Log P
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1.811743
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Molar Refractivity
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124.9076 cm3
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Polarizability
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48.036716 Å3
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Polar Surface Area
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88.6 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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1
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Log P
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2.08
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LOG S
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-3.04
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Polar Surface Area
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88.6 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