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3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
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ChemBase ID:
323427
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Molecular Formular:
C26H30ClN3O4
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Molecular Mass:
483.9871
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Monoisotopic Mass:
483.19248414
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SMILES and InChIs
SMILES:
C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C(c2ncccc2)CCCC1)c1c(Cl)cccc1
Canonical SMILES:
COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1ccccn1)c1ccccc1Cl
InChI:
InChI=1S/C26H30ClN3O4/c1-34-16-8-15-30-24(32)18-26(25(30)33,19-9-2-3-10-20(19)27)17-23(31)29-14-7-5-12-22(29)21-11-4-6-13-28-21/h2-4,6,9-11,13,22H,5,7-8,12,14-18H2,1H3
InChIKey:
YAGIMZQSUZMQSH-UHFFFAOYSA-N
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Cite this record
CBID:323427 http://www.chembase.cn/molecule-323427.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
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IUPAC Traditional name
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3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
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Synonyms
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3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione
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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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18.55908
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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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2.4810956
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LogD (pH = 7.4)
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2.4951866
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Log P
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2.4953694
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Molar Refractivity
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128.7651 cm3
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Polarizability
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50.264862 Å3
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Polar Surface Area
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79.81 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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2.49
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LOG S
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-4.54
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Polar Surface Area
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79.81 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