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280774-03-0 molecular structure
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[1-(propan-2-yl)piperidin-4-yl]methanol

ChemBase ID: 55306
Molecular Formular: C9H19NO
Molecular Mass: 157.25326
Monoisotopic Mass: 157.14666423
SMILES and InChIs

SMILES:
N1(CCC(CC1)CO)C(C)C
Canonical SMILES:
OCC1CCN(CC1)C(C)C
InChI:
InChI=1S/C9H19NO/c1-8(2)10-5-3-9(7-11)4-6-10/h8-9,11H,3-7H2,1-2H3
InChIKey:
FLKOJXQVRBGEES-UHFFFAOYSA-N

Cite this record

CBID:55306 http://www.chembase.cn/molecule-55306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(propan-2-yl)piperidin-4-yl]methanol
IUPAC Traditional name
(1-isopropylpiperidin-4-yl)methanol
Synonyms
(1-Isopropylpiperidin-4-yl)methanol
CAS Number
280774-03-0
MDL Number
MFCD08059811
PubChem SID
162060069
PubChem CID
11147855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11147855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.46719  H Acceptors
H Donor LogD (pH = 5.5) -2.676544 
LogD (pH = 7.4) -1.5146031  Log P 0.7422128 
Molar Refractivity 47.6978 cm3 Polarizability 18.725828 Å3
Polar Surface Area 23.47 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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