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159691-33-5 molecular structure
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4-(piperidin-1-ylmethyl)benzoic acid

ChemBase ID: 14935
Molecular Formular: C13H17NO2
Molecular Mass: 219.27958
Monoisotopic Mass: 219.12592879
SMILES and InChIs

SMILES:
c1(CN2CCCCC2)ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)CN1CCCCC1
InChI:
InChI=1S/C13H17NO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)
InChIKey:
RNCCMTVMMFUIKR-UHFFFAOYSA-N

Cite this record

CBID:14935 http://www.chembase.cn/molecule-14935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(piperidin-1-ylmethyl)benzoic acid
IUPAC Traditional name
4-(piperidin-1-ylmethyl)benzoic acid
Synonyms
4-Piperidin-1-ylmethyl-benzoic acid
4-(piperidinomethyl)benzoic acid
4-(piperidin-1-ylmethyl)benzoic acid
CAS Number
159691-33-5
MDL Number
MFCD05240080
PubChem SID
160978242
PubChem CID
1092975

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5935686  H Acceptors
H Donor LogD (pH = 5.5) -0.31144598 
LogD (pH = 7.4) -0.3114573  Log P -0.30853638 
Molar Refractivity 63.9989 cm3 Polarizability 24.491856 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
236 - 238°C expand Show data source
Hydrophobicity(logP)
0.642 expand Show data source
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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