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352018-90-7 molecular structure
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ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate

ChemBase ID: 40111
Molecular Formular: C15H18N2O2
Molecular Mass: 258.31562
Monoisotopic Mass: 258.13682783
SMILES and InChIs

SMILES:
c1(ccc(cc1)C#N)N1CCC(CC1)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1CCN(CC1)c1ccc(cc1)C#N
InChI:
InChI=1S/C15H18N2O2/c1-2-19-15(18)13-7-9-17(10-8-13)14-5-3-12(11-16)4-6-14/h3-6,13H,2,7-10H2,1H3
InChIKey:
LIWHXOHASZYDEM-UHFFFAOYSA-N

Cite this record

CBID:40111 http://www.chembase.cn/molecule-40111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate
Synonyms
Ethyl 1-(4-cyanophenyl)-4-piperidinecarboxylate
Ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate
CAS Number
352018-90-7
MDL Number
MFCD03086198
PubChem SID
162044874
PubChem CID
2779638

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5123491  LogD (pH = 7.4) 2.513188 
Log P 2.5131986  Molar Refractivity 74.1078 cm3
Polarizability 28.065536 Å3 Polar Surface Area 53.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
71 - 72 °C expand Show data source
71-72°C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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