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94635-24-2 molecular structure
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1-(4-methoxyphenyl)piperidin-4-one

ChemBase ID: 267241
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)OC)CCC(=O)CC1
Canonical SMILES:
COc1ccc(cc1)N1CCC(=O)CC1
InChI:
InChI=1S/C12H15NO2/c1-15-12-4-2-10(3-5-12)13-8-6-11(14)7-9-13/h2-5H,6-9H2,1H3
InChIKey:
MHCJYEJFOPYGEL-UHFFFAOYSA-N

Cite this record

CBID:267241 http://www.chembase.cn/molecule-267241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)piperidin-4-one
IUPAC Traditional name
1-(4-methoxyphenyl)piperidin-4-one
Synonyms
1-(4-methoxyphenyl)piperidin-4-one
CAS Number
94635-24-2
MDL Number
MFCD05864575
PubChem SID
164323151
PubChem CID
21260555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21260555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.269173  H Acceptors
H Donor LogD (pH = 5.5) 1.8234249 
LogD (pH = 7.4) 1.9054292  Log P 1.9065818 
Molar Refractivity 59.4252 cm3 Polarizability 22.534185 Å3
Polar Surface Area 29.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
66 - 68°C expand Show data source
Hydrophobicity(logP)
1.558 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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