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5-[(3,4-dimethoxyphenyl)methyl]-5-[3-oxo-3-(3-propanoylpiperidin-1-yl)propyl]pyrrolidin-2-one
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ChemBase ID:
370310
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Molecular Formular:
C24H34N2O5
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Molecular Mass:
430.53716
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Monoisotopic Mass:
430.2467722
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SMILES and InChIs
SMILES:
N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CC(C(=O)CC)CCC1
Canonical SMILES:
CCC(=O)C1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)OC
InChI:
InChI=1S/C24H34N2O5/c1-4-19(27)18-6-5-13-26(16-18)23(29)10-12-24(11-9-22(28)25-24)15-17-7-8-20(30-2)21(14-17)31-3/h7-8,14,18H,4-6,9-13,15-16H2,1-3H3,(H,25,28)
InChIKey:
QBVFVJBCVSLFFZ-UHFFFAOYSA-N
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Cite this record
CBID:370310 http://www.chembase.cn/molecule-370310.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(3,4-dimethoxyphenyl)methyl]-5-[3-oxo-3-(3-propanoylpiperidin-1-yl)propyl]pyrrolidin-2-one
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IUPAC Traditional name
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5-[(3,4-dimethoxyphenyl)methyl]-5-[3-oxo-3-(3-propanoylpiperidin-1-yl)propyl]pyrrolidin-2-one
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Synonyms
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5-(3,4-dimethoxybenzyl)-5-[3-oxo-3-(3-propionyl-1-piperidinyl)propyl]-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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14.046188
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.004964
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LogD (pH = 7.4)
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2.0049644
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Log P
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2.0049646
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Molar Refractivity
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117.6722 cm3
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Polarizability
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45.882515 Å3
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Polar Surface Area
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84.94 Å2
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Rotatable Bonds
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9
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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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1
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Log P
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1.75
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LOG S
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-2.32
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Polar Surface Area
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84.94 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent