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ethyl 1-(but-3-enoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

ChemBase ID: 340332
Molecular Formular: C21H29NO3
Molecular Mass: 343.45986
Monoisotopic Mass: 343.21474379
SMILES and InChIs

SMILES:
C1(CN(C(=O)CC=C)CCC1)(C(=O)OCC)CCCc1ccccc1
Canonical SMILES:
C=CCC(=O)N1CCCC(C1)(CCCc1ccccc1)C(=O)OCC
InChI:
InChI=1S/C21H29NO3/c1-3-10-19(23)22-16-9-15-21(17-22,20(24)25-4-2)14-8-13-18-11-6-5-7-12-18/h3,5-7,11-12H,1,4,8-10,13-17H2,2H3
InChIKey:
MSXXZGMNSZBFMH-UHFFFAOYSA-N

Cite this record

CBID:340332 http://www.chembase.cn/molecule-340332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(but-3-enoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
IUPAC Traditional name
ethyl 1-(but-3-enoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
Synonyms
ethyl 1-(3-butenoyl)-3-(3-phenylpropyl)-3-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13858630 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 4.0134244  LogD (pH = 7.4) 4.013425 
Log P 4.013425  Molar Refractivity 99.6759 cm3
Polarizability 38.87856 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.3  LOG S -4.16 
Polar Surface Area 46.61 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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