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884497-59-0 molecular structure
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N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

ChemBase ID: 143765
Molecular Formular: C12H17N3O
Molecular Mass: 219.28288
Monoisotopic Mass: 219.13716218
SMILES and InChIs

SMILES:
c1ccnc(c1)CNC(=O)C1CCNCC1
Canonical SMILES:
O=C(C1CCNCC1)NCc1ccccn1
InChI:
InChI=1S/C12H17N3O/c16-12(10-4-7-13-8-5-10)15-9-11-3-1-2-6-14-11/h1-3,6,10,13H,4-5,7-9H2,(H,15,16)
InChIKey:
CHCLPRBUDSLSOH-UHFFFAOYSA-N

Cite this record

CBID:143765 http://www.chembase.cn/molecule-143765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
IUPAC Traditional name
N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
Synonyms
N-(Pyridin-2-ylmethyl)piperidine-4-carboxamide
N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CAS Number
884497-59-0
MDL Number
MFCD05863699
PubChem SID
162237982
PubChem CID
4462082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4462082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.317571  H Acceptors
H Donor LogD (pH = 5.5) -3.3587153 
LogD (pH = 7.4) -2.7565324  Log P -0.11476179 
Molar Refractivity 61.7277 cm3 Polarizability 24.321854 Å3
Polar Surface Area 54.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C12H17N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00113 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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