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110429-36-2 molecular structure
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(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine

ChemBase ID: 174145
Molecular Formular: C20H22FNO3
Molecular Mass: 343.3919832
Monoisotopic Mass: 343.15837179
SMILES and InChIs

SMILES:
C1CN(C[C@H]([C@@H]1c1ccc(cc1)F)COc1ccc2c(c1)OCO2)C
Canonical SMILES:
CN1CC[C@H]([C@@H](C1)COc1ccc2c(c1)OCO2)c1ccc(cc1)F
InChI:
InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1
InChIKey:
MOJZPKOBKCXNKG-YJBOKZPZSA-N

Cite this record

CBID:174145 http://www.chembase.cn/molecule-174145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine
IUPAC Traditional name
(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine
Synonyms
(-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)-1-methylpiperidine
(3S,4R)-N-Methylparoxetine
Paroxetine Related Compound F
N-Methyl Paroxetine
CAS Number
110429-36-2
PubChem SID
164230055
PubChem CID
10947895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M325870 external link Add to cart
PubChem 10947895 external link
Data Source Data ID Price
TRC
M325870 external link Add to cart Please log in.
Data Source Data ID
PubChem 10947895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.47638392  LogD (pH = 7.4) 2.16842 
Log P 3.5312967  Molar Refractivity 93.3184 cm3
Polarizability 36.331734 Å3 Polar Surface Area 30.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
108-111°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M325870 external link
A drug impurity of Paroxetin, a selective serotonin reuptake inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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