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1-{3-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
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ChemBase ID:
360318
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Molecular Formular:
C23H22F2N2O3
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Molecular Mass:
412.4291864
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Monoisotopic Mass:
412.15984901
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SMILES and InChIs
SMILES:
N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(C(=O)c2c(ccc(c2)F)F)CCC1
Canonical SMILES:
Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)N1CCCC1=O)F
InChI:
InChI=1S/C23H22F2N2O3/c24-17-8-9-20(25)19(13-17)22(29)16-5-2-10-26(14-16)23(30)15-4-1-6-18(12-15)27-11-3-7-21(27)28/h1,4,6,8-9,12-13,16H,2-3,5,7,10-11,14H2
InChIKey:
MWXDPJRLNARLHT-UHFFFAOYSA-N
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Cite this record
CBID:360318 http://www.chembase.cn/molecule-360318.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{3-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
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IUPAC Traditional name
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1-{3-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
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Synonyms
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1-(3-{[3-(2,5-difluorobenzoyl)-1-piperidinyl]carbonyl}phenyl)-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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15.325222
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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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2.8686786
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LogD (pH = 7.4)
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2.8686786
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Log P
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2.8686786
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Molar Refractivity
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108.2818 cm3
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Polarizability
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40.365795 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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4
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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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3.11
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LOG S
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-4.94
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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