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160357-88-0 molecular structure
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1-(pyridin-3-ylmethyl)piperidin-4-amine

ChemBase ID: 18645
Molecular Formular: C11H17N3
Molecular Mass: 191.27278
Monoisotopic Mass: 191.14224756
SMILES and InChIs

SMILES:
N1(Cc2cnccc2)CCC(CC1)N
Canonical SMILES:
NC1CCN(CC1)Cc1cccnc1
InChI:
InChI=1S/C11H17N3/c12-11-3-6-14(7-4-11)9-10-2-1-5-13-8-10/h1-2,5,8,11H,3-4,6-7,9,12H2
InChIKey:
MSXJQLZTWITCEC-UHFFFAOYSA-N

Cite this record

CBID:18645 http://www.chembase.cn/molecule-18645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-ylmethyl)piperidin-4-amine
IUPAC Traditional name
1-(pyridin-3-ylmethyl)piperidin-4-amine
Synonyms
1-(pyridin-3-ylmethyl)piperidin-4-amine
1-Pyridin-3-ylmethyl-piperidin-4-ylamine
CAS Number
160357-88-0
MDL Number
MFCD08059920
PubChem SID
160981952
PubChem CID
6484204

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6484204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.0002866  LogD (pH = 7.4) -3.0950918 
Log P -0.09185205  Molar Refractivity 57.8256 cm3
Polarizability 22.817152 Å3 Polar Surface Area 42.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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