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1-acetyl-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide
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ChemBase ID:
470374
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Molecular Formular:
C26H29FN2O4
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Molecular Mass:
452.5178632
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Monoisotopic Mass:
452.21113564
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SMILES and InChIs
SMILES:
c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1CCN(C(=O)C)CC1)c1cc(C(=O)C)ccc1F
Canonical SMILES:
Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)C1CCN(CC1)C(=O)C
InChI:
InChI=1S/C26H29FN2O4/c1-15-10-20-12-21(14-28-26(32)18-6-8-29(9-7-18)17(3)31)33-25(20)23(11-15)22-13-19(16(2)30)4-5-24(22)27/h4-5,10-11,13,18,21H,6-9,12,14H2,1-3H3,(H,28,32)
InChIKey:
DGPZJYOWEJYJFB-UHFFFAOYSA-N
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Cite this record
CBID:470374 http://www.chembase.cn/molecule-470374.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-acetyl-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide
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IUPAC Traditional name
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1-acetyl-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide
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Synonyms
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1-acetyl-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-piperidinecarboxamide
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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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14.809527
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.511609
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LogD (pH = 7.4)
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2.5116093
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Log P
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2.5116093
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Molar Refractivity
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123.6887 cm3
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Polarizability
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48.32424 Å3
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Polar Surface Area
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75.71 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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4
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H Donor
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1
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Log P
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1.93
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LOG S
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-5.02
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Polar Surface Area
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75.71 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent