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150019-61-7 molecular structure
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4-[(3-methoxyphenyl)methyl]piperidine

ChemBase ID: 172896
Molecular Formular: C13H19NO
Molecular Mass: 205.29606
Monoisotopic Mass: 205.14666423
SMILES and InChIs

SMILES:
c1(cccc(c1)CC1CCNCC1)OC
Canonical SMILES:
COc1cccc(c1)CC1CCNCC1
InChI:
InChI=1S/C13H19NO/c1-15-13-4-2-3-12(10-13)9-11-5-7-14-8-6-11/h2-4,10-11,14H,5-9H2,1H3
InChIKey:
VFWKXVIOKYFWIE-UHFFFAOYSA-N

Cite this record

CBID:172896 http://www.chembase.cn/molecule-172896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3-methoxyphenyl)methyl]piperidine
IUPAC Traditional name
4-[(3-methoxyphenyl)methyl]piperidine
Synonyms
4-[(3-Methoxyphenyl)methyl]piperidine
4-(3-Methoxybenzyl)piperidine
4-(3-METHOXY-BENZYL)-PIPERIDINE
CAS Number
150019-61-7
PubChem SID
164228806
PubChem CID
17039489

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17039489 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.86635816  LogD (pH = 7.4) -0.40944827 
Log P 2.3652081  Molar Refractivity 62.5432 cm3
Polarizability 24.636597 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M261175 external link
Used in the preparation of (3-alkoxybenzyl)piperidine derivatives as melatonergic agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lobner., et al.: Neurosci. Lett., 117, 169 (1990)
  • • Rao., et al.: Neuropharmacology, 29, 1199 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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