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MFCD08235217 molecular structure
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1-(1H-imidazol-4-ylmethyl)piperidine-4-carboxylic acid

ChemBase ID: 90944
Molecular Formular: C10H15N3O2
Molecular Mass: 209.245
Monoisotopic Mass: 209.11642674
SMILES and InChIs

SMILES:
n1c[nH]cc1CN1CCC(CC1)C(=O)O
Canonical SMILES:
OC(=O)C1CCN(CC1)Cc1nc[nH]c1
InChI:
InChI=1S/C10H15N3O2/c14-10(15)8-1-3-13(4-2-8)6-9-5-11-7-12-9/h5,7-8H,1-4,6H2,(H,11,12)(H,14,15)
InChIKey:
NDFWBFYCVMEIGN-UHFFFAOYSA-N

Cite this record

CBID:90944 http://www.chembase.cn/molecule-90944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-imidazol-4-ylmethyl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(1H-imidazol-4-ylmethyl)piperidine-4-carboxylic acid
Synonyms
1-(1H-Imidazol-4-ylmethyl)piperidine-4-carboxylic acid 97%
MDL Number
MFCD08235217
PubChem SID
162077648
PubChem CID
26967113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6318 external link Add to cart Please log in.
Data Source Data ID
PubChem 26967113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5672746  H Acceptors
H Donor LogD (pH = 5.5) -2.5754185 
LogD (pH = 7.4) -2.6650512  Log P -2.5708003 
Molar Refractivity 55.4152 cm3 Polarizability 21.372128 Å3
Polar Surface Area 69.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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