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MFCD11103713 molecular structure
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2-(1-benzylpiperidin-3-yl)acetic acid

ChemBase ID: 50453
Molecular Formular: C14H19NO2
Molecular Mass: 233.30616
Monoisotopic Mass: 233.14157885
SMILES and InChIs

SMILES:
N1(CC(CC(=O)O)CCC1)Cc1ccccc1
Canonical SMILES:
OC(=O)CC1CCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C14H19NO2/c16-14(17)9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,17)
InChIKey:
QJHMRAUNAZTRTG-UHFFFAOYSA-N

Cite this record

CBID:50453 http://www.chembase.cn/molecule-50453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-benzylpiperidin-3-yl)acetic acid
IUPAC Traditional name
(1-benzylpiperidin-3-yl)acetic acid
Synonyms
2-(1-Benzyl-3-piperidinyl)acetic acid
MDL Number
MFCD11103713
PubChem SID
162055216
PubChem CID
12364490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053964 external link Add to cart Please log in.
Data Source Data ID
PubChem 12364490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2442613  H Acceptors
H Donor LogD (pH = 5.5) -0.49462762 
LogD (pH = 7.4) -0.4773802  Log P -0.47660348 
Molar Refractivity 67.4807 cm3 Polarizability 26.364883 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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