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34259-89-7 molecular structure
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1-benzyl-4-(nitromethyl)piperidin-4-ol

ChemBase ID: 63671
Molecular Formular: C13H18N2O3
Molecular Mass: 250.29362
Monoisotopic Mass: 250.13174245
SMILES and InChIs

SMILES:
c1(ccccc1)CN1CCC(C[N+](=O)[O-])(O)CC1
Canonical SMILES:
OC1(CCN(CC1)Cc1ccccc1)C[N+](=O)[O-]
InChI:
InChI=1S/C13H18N2O3/c16-13(11-15(17)18)6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,16H,6-11H2
InChIKey:
KROYZEIFJNHYOI-UHFFFAOYSA-N

Cite this record

CBID:63671 http://www.chembase.cn/molecule-63671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-4-(nitromethyl)piperidin-4-ol
IUPAC Traditional name
1-benzyl-4-(nitromethyl)piperidin-4-ol
Synonyms
1-Benzyl-4-(nitromethyl)piperidin-4-ol
CAS Number
34259-89-7
MDL Number
MFCD11840355
PubChem SID
162029410
PubChem CID
49759225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068993 external link Add to cart Please log in.
Data Source Data ID
PubChem 49759225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8715043  H Acceptors
H Donor LogD (pH = 5.5) -1.745588 
LogD (pH = 7.4) -0.58097976  Log P -0.6052453 
Molar Refractivity 68.8332 cm3 Polarizability 26.544765 Å3
Polar Surface Area 69.29 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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