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21937-61-1 molecular structure
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1-[(4-chlorophenyl)methyl]piperidin-4-one

ChemBase ID: 257921
Molecular Formular: C12H14ClNO
Molecular Mass: 223.69866
Monoisotopic Mass: 223.07639175
SMILES and InChIs

SMILES:
N1(Cc2ccc(Cl)cc2)CCC(=O)CC1
Canonical SMILES:
O=C1CCN(CC1)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C12H14ClNO/c13-11-3-1-10(2-4-11)9-14-7-5-12(15)6-8-14/h1-4H,5-9H2
InChIKey:
ZCTWGHYTGOWQSN-UHFFFAOYSA-N

Cite this record

CBID:257921 http://www.chembase.cn/molecule-257921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-chlorophenyl)methyl]piperidin-4-one
IUPAC Traditional name
1-[(4-chlorophenyl)methyl]piperidin-4-one
Synonyms
1-(4-chlorobenzyl)piperidin-4-one
CAS Number
21937-61-1
MDL Number
MFCD03411616
PubChem SID
164313831
PubChem CID
10561067

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-40232 external link Add to cart Please log in.
Data Source Data ID
PubChem 10561067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.016281  H Acceptors
H Donor LogD (pH = 5.5) 2.118927 
LogD (pH = 7.4) 2.4939847  Log P 2.5016506 
Molar Refractivity 61.8809 cm3 Polarizability 24.103956 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.539 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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