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85387-44-6 molecular structure
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(1-benzylpiperidin-3-yl)methanol

ChemBase ID: 41941
Molecular Formular: C13H19NO
Molecular Mass: 205.29606
Monoisotopic Mass: 205.14666423
SMILES and InChIs

SMILES:
N1(CC(CO)CCC1)Cc1ccccc1
Canonical SMILES:
OCC1CCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C13H19NO/c15-11-13-7-4-8-14(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13,15H,4,7-11H2
InChIKey:
GEXYNZFTVPXBBB-UHFFFAOYSA-N

Cite this record

CBID:41941 http://www.chembase.cn/molecule-41941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-benzylpiperidin-3-yl)methanol
IUPAC Traditional name
(1-benzylpiperidin-3-yl)methanol
Synonyms
(1-Benzyl-3-piperidinyl)methanol
(1-benzylpiperidin-3-yl)methanol
CAS Number
85387-44-6
MDL Number
MFCD01452200
PubChem SID
162046704
PubChem CID
10398044

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.431447  H Acceptors
H Donor LogD (pH = 5.5) -1.579417 
LogD (pH = 7.4) -0.13087225  Log P 1.7348597 
Molar Refractivity 63.0442 cm3 Polarizability 24.65494 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Hydrophobicity(logP)
1.701 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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