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406233-26-9 molecular structure
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4-(4,4-dimethylpiperidin-1-yl)benzoic acid

ChemBase ID: 66821
Molecular Formular: C14H19NO2
Molecular Mass: 233.30616
Monoisotopic Mass: 233.14157885
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)N1CCC(CC1)(C)C)O
Canonical SMILES:
OC(=O)c1ccc(cc1)N1CCC(CC1)(C)C
InChI:
InChI=1S/C14H19NO2/c1-14(2)7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17/h3-6H,7-10H2,1-2H3,(H,16,17)
InChIKey:
MNGVOIOJCKRYCZ-UHFFFAOYSA-N

Cite this record

CBID:66821 http://www.chembase.cn/molecule-66821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4,4-dimethylpiperidin-1-yl)benzoic acid
IUPAC Traditional name
4-(4,4-dimethylpiperidin-1-yl)benzoic acid
Synonyms
4-(4,4-Dimethylpiperidin-1-yl)benzoic acid
CAS Number
406233-26-9
MDL Number
MFCD09031689
PubChem SID
162032557
PubChem CID
11535980

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11535980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8445344  H Acceptors
H Donor LogD (pH = 5.5) 2.3021536 
LogD (pH = 7.4) 0.54585767  Log P 2.9084196 
Molar Refractivity 68.9085 cm3 Polarizability 25.949677 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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