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149692-82-0 molecular structure
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4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidine

ChemBase ID: 260840
Molecular Formular: C12H15N3
Molecular Mass: 201.2676
Monoisotopic Mass: 201.1265975
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccn2)C1CCNCC1
Canonical SMILES:
N1CCC(CC1)c1c[nH]c2c1cccn2
InChI:
InChI=1S/C12H15N3/c1-2-10-11(8-15-12(10)14-5-1)9-3-6-13-7-4-9/h1-2,5,8-9,13H,3-4,6-7H2,(H,14,15)
InChIKey:
OUNKWLVIJBPPIF-UHFFFAOYSA-N

Cite this record

CBID:260840 http://www.chembase.cn/molecule-260840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidine
IUPAC Traditional name
4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidine
Synonyms
4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidine
CAS Number
149692-82-0
MDL Number
MFCD06411247
PubChem SID
164316750
PubChem CID
5529477

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-49533 external link Add to cart Please log in.
Data Source Data ID
PubChem 5529477 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.33628  H Acceptors
H Donor LogD (pH = 5.5) -1.9147704 
LogD (pH = 7.4) -1.206344  Log P 1.3268623 
Molar Refractivity 60.3612 cm3 Polarizability 23.92707 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
159 - 161°C expand Show data source
Hydrophobicity(logP)
1.376 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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