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2-(2H-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopiperidine-3-carboxylic acid
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ChemBase ID:
44467
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Molecular Formular:
C20H19NO5
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Molecular Mass:
353.36856
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Monoisotopic Mass:
353.12632271
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SMILES and InChIs
SMILES:
N1(C(C(C(=O)O)CCC1=O)c1cc2c(OCO2)cc1)Cc1ccccc1
Canonical SMILES:
OC(=O)C1CCC(=O)N(C1c1ccc2c(c1)OCO2)Cc1ccccc1
InChI:
InChI=1S/C20H19NO5/c22-18-9-7-15(20(23)24)19(21(18)11-13-4-2-1-3-5-13)14-6-8-16-17(10-14)26-12-25-16/h1-6,8,10,15,19H,7,9,11-12H2,(H,23,24)
InChIKey:
QZLGYHOJUHNZKB-UHFFFAOYSA-N
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Cite this record
CBID:44467 http://www.chembase.cn/molecule-44467.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2H-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopiperidine-3-carboxylic acid
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IUPAC Traditional name
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2-(2H-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopiperidine-3-carboxylic acid
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Synonyms
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2-(1,3-Benzodioxol-5-yl)-1-benzyl-6-oxo-3-piperidinecarboxylic acid
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2-(1,3-Benzodioxol-5-yl)-1-benzyl-6-oxopiperidine-3-carboxylic acid
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.9430478
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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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1.0349971
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LogD (pH = 7.4)
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-0.59158856
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Log P
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2.599234
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Molar Refractivity
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92.5038 cm3
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Polarizability
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36.289585 Å3
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Polar Surface Area
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76.07 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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PATENTS
PATENTS
PubChem Patent
Google Patent