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1-ethyl-3-(2-methylphenyl)-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
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ChemBase ID:
340472
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Molecular Formular:
C27H32N2O3
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Molecular Mass:
432.55458
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Monoisotopic Mass:
432.24129289
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SMILES and InChIs
SMILES:
C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CC(c2c(C)cccc2)CCC1)c1c(C)cccc1
Canonical SMILES:
CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1ccccc1C)c1ccccc1C
InChI:
InChI=1S/C27H32N2O3/c1-4-29-25(31)17-27(26(29)32,23-14-8-6-11-20(23)3)16-24(30)28-15-9-12-21(18-28)22-13-7-5-10-19(22)2/h5-8,10-11,13-14,21H,4,9,12,15-18H2,1-3H3
InChIKey:
FCMLLMQAWUZORD-UHFFFAOYSA-N
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Cite this record
CBID:340472 http://www.chembase.cn/molecule-340472.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-ethyl-3-(2-methylphenyl)-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
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IUPAC Traditional name
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1-ethyl-3-(2-methylphenyl)-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
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Synonyms
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1-ethyl-3-(2-methylphenyl)-3-{2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxoethyl}-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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18.601593
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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3.960539
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LogD (pH = 7.4)
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3.960539
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Log P
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3.960539
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Molar Refractivity
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125.7702 cm3
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Polarizability
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48.420784 Å3
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Polar Surface Area
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57.69 Å2
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Rotatable Bonds
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5
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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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0
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Log P
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4.36
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LOG S
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-6.34
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Polar Surface Area
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57.69 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent