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128261-84-7 molecular structure
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(2E)-3-(3,4-dimethoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one

ChemBase ID: 306161
Molecular Formular: C16H21NO3
Molecular Mass: 275.34284
Monoisotopic Mass: 275.15214354
SMILES and InChIs

SMILES:
c1(c(ccc(c1)/C=C/C(=O)N1CCCCC1)OC)OC
Canonical SMILES:
COc1cc(/C=C/C(=O)N2CCCCC2)ccc1OC
InChI:
InChI=1S/C16H21NO3/c1-19-14-8-6-13(12-15(14)20-2)7-9-16(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3/b9-7+
InChIKey:
RDNRIBOBEOTFJG-VQHVLOKHSA-N

Cite this record

CBID:306161 http://www.chembase.cn/molecule-306161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(3,4-dimethoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one
IUPAC Traditional name
(2E)-3-(3,4-dimethoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one
Synonyms
1-(3,4-Dimethoxycinnamoyl)piperidine
CAS Number
128261-84-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02910
Data Source Data ID Price
BioBioPha
BBP02910 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3115187  LogD (pH = 7.4) 2.3115194 
Log P 2.3115194  Molar Refractivity 79.7439 cm3
Polarizability 30.404871 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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