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MFCD09734596 molecular structure
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1-[3-(aminomethyl)pyridin-2-yl]piperidine-3-carboxamide

ChemBase ID: 270069
Molecular Formular: C12H18N4O
Molecular Mass: 234.29752
Monoisotopic Mass: 234.14806122
SMILES and InChIs

SMILES:
N1(c2c(CN)cccn2)CC(C(=O)N)CCC1
Canonical SMILES:
NCc1cccnc1N1CCCC(C1)C(=O)N
InChI:
InChI=1S/C12H18N4O/c13-7-9-3-1-5-15-12(9)16-6-2-4-10(8-16)11(14)17/h1,3,5,10H,2,4,6-8,13H2,(H2,14,17)
InChIKey:
NNLYTUZKLGZQDR-UHFFFAOYSA-N

Cite this record

CBID:270069 http://www.chembase.cn/molecule-270069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(aminomethyl)pyridin-2-yl]piperidine-3-carboxamide
IUPAC Traditional name
1-[3-(aminomethyl)pyridin-2-yl]piperidine-3-carboxamide
Synonyms
1-[3-(aminomethyl)pyridin-2-yl]piperidine-3-carboxamide
MDL Number
MFCD09734596
PubChem SID
164325979
PubChem CID
16787830

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68749 external link Add to cart Please log in.
Data Source Data ID
PubChem 16787830 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.143103  H Acceptors
H Donor LogD (pH = 5.5) -2.857397 
LogD (pH = 7.4) -1.3415854  Log P 0.005918705 
Molar Refractivity 67.1667 cm3 Polarizability 25.463707 Å3
Polar Surface Area 85.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.618 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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