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1-[(2-methoxy-3,5-dimethylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
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ChemBase ID:
321053
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Molecular Formular:
C22H27N3O2
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Molecular Mass:
365.46868
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Monoisotopic Mass:
365.21032712
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SMILES and InChIs
SMILES:
C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(c(cc(c1)C)C)OC)CC2
Canonical SMILES:
COc1c(CN2CCC3(CC2)Nc2ccccc2NC3=O)cc(cc1C)C
InChI:
InChI=1S/C22H27N3O2/c1-15-12-16(2)20(27-3)17(13-15)14-25-10-8-22(9-11-25)21(26)23-18-6-4-5-7-19(18)24-22/h4-7,12-13,24H,8-11,14H2,1-3H3,(H,23,26)
InChIKey:
SEPVPCLCKOTFMU-UHFFFAOYSA-N
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Cite this record
CBID:321053 http://www.chembase.cn/molecule-321053.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2-methoxy-3,5-dimethylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
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IUPAC Traditional name
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1-[(2-methoxy-3,5-dimethylphenyl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
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Synonyms
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1-(2-methoxy-3,5-dimethylbenzyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-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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12.973758
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.49082968
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LogD (pH = 7.4)
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2.2608128
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Log P
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3.2336612
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Molar Refractivity
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111.2048 cm3
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Polarizability
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41.265354 Å3
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Polar Surface Area
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53.6 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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3.57
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LOG S
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-4.91
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Polar Surface Area
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53.6 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent