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352018-91-8 molecular structure
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1-(4-cyanophenyl)piperidine-4-carbohydrazide

ChemBase ID: 83127
Molecular Formular: C13H16N4O
Molecular Mass: 244.29234
Monoisotopic Mass: 244.13241115
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)C#N)CCC(C(=O)NN)CC1
Canonical SMILES:
NNC(=O)C1CCN(CC1)c1ccc(cc1)C#N
InChI:
InChI=1S/C13H16N4O/c14-9-10-1-3-12(4-2-10)17-7-5-11(6-8-17)13(18)16-15/h1-4,11H,5-8,15H2,(H,16,18)
InChIKey:
RGOGBQRLKKDOHU-UHFFFAOYSA-N

Cite this record

CBID:83127 http://www.chembase.cn/molecule-83127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-cyanophenyl)piperidine-4-carbohydrazide
IUPAC Traditional name
1-(4-cyanophenyl)piperidine-4-carbohydrazide
Synonyms
1-(4-cyanophenyl)-4-piperidinecarbohydrazide
CAS Number
352018-91-8
MDL Number
MFCD03086202
PubChem SID
162070246
PubChem CID
2779654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.296892  H Acceptors
H Donor LogD (pH = 5.5) 0.9037023 
LogD (pH = 7.4) 0.9070305  Log P 0.9070782 
Molar Refractivity 70.8964 cm3 Polarizability 26.254654 Å3
Polar Surface Area 82.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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