-
1-[2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethyl]piperidine hydrochloride
-
ChemBase ID:
811926
-
Molecular Formular:
C18H29BClNO2
-
Molecular Mass:
337.69236
-
Monoisotopic Mass:
337.19798725
-
SMILES and InChIs
SMILES:
Cl.C(C1(C)OB(OC1(C)C)c1ccccc1)CN1CCCCC1
Canonical SMILES:
CC1(CCN2CCCCC2)OB(OC1(C)C)c1ccccc1.Cl
InChI:
InChI=1S/C18H28BNO2.ClH/c1-17(2)18(3,12-15-20-13-8-5-9-14-20)22-19(21-17)16-10-6-4-7-11-16;/h4,6-7,10-11H,5,8-9,12-15H2,1-3H3;1H
InChIKey:
WJTCVMMVUHKJKW-UHFFFAOYSA-N
-
Cite this record
CBID:811926 http://www.chembase.cn/molecule-811926.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-[2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethyl]piperidine hydrochloride
|
|
|
IUPAC Traditional name
|
1-[2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethyl]piperidine hydrochloride
|
|
|
Synonyms
|
PIPERIDINOMETHYL-3-PHENYLBORONIC ACID PINACOL ESTER HYDROCHLORIDE
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
3
|
H Donor
|
0
|
LogD (pH = 5.5)
|
0.64295197
|
LogD (pH = 7.4)
|
2.0283396
|
Log P
|
4.311
|
Molar Refractivity
|
85.991 cm3
|
Polarizability
|
35.873867 Å3
|
Polar Surface Area
|
21.7 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
|
98%
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent