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420137-11-7 molecular structure
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3-[(3,4-dimethoxyphenyl)methyl]piperidine

ChemBase ID: 811281
Molecular Formular: C14H21NO2
Molecular Mass: 235.32204
Monoisotopic Mass: 235.15722892
SMILES and InChIs

SMILES:
C1CCNCC1Cc1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)CC1CCCNC1
InChI:
InChI=1S/C14H21NO2/c1-16-13-6-5-11(9-14(13)17-2)8-12-4-3-7-15-10-12/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3
InChIKey:
CMTAXWPDUQFGII-UHFFFAOYSA-N

Cite this record

CBID:811281 http://www.chembase.cn/molecule-811281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3,4-dimethoxyphenyl)methyl]piperidine
IUPAC Traditional name
3-[(3,4-dimethoxyphenyl)methyl]piperidine
Synonyms
3-(3,4-DIMETHOXY-BENZYL)-PIPERIDINE
CAS Number
420137-11-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30466 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30466 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9424112  LogD (pH = 7.4) -0.39769495 
Log P 2.2854905  Molar Refractivity 68.9294 cm3
Polarizability 27.136236 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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