-
1-{[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol
-
ChemBase ID:
450132
-
Molecular Formular:
C26H36N2O3
-
Molecular Mass:
424.57564
-
Monoisotopic Mass:
424.27259302
-
SMILES and InChIs
SMILES:
N1(Cc2c(CC1)cccc2)CC(COc1c(CNCC2(O)CCCCC2)cccc1)O
Canonical SMILES:
OC(CN1CCc2c(C1)cccc2)COc1ccccc1CNCC1(O)CCCCC1
InChI:
InChI=1S/C26H36N2O3/c29-24(18-28-15-12-21-8-2-3-10-23(21)17-28)19-31-25-11-5-4-9-22(25)16-27-20-26(30)13-6-1-7-14-26/h2-5,8-11,24,27,29-30H,1,6-7,12-20H2
InChIKey:
ONGHOOAHECCEBC-UHFFFAOYSA-N
-
Cite this record
CBID:450132 http://www.chembase.cn/molecule-450132.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-{[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol
|
|
|
IUPAC Traditional name
|
1-{[({2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol
|
|
|
Synonyms
|
1-[({2-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}amino)methyl]cyclohexanol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.915821
|
H Acceptors
|
5
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-2.0760891
|
LogD (pH = 7.4)
|
1.150765
|
Log P
|
3.559532
|
Molar Refractivity
|
124.8691 cm3
|
Polarizability
|
49.143387 Å3
|
Polar Surface Area
|
64.96 Å2
|
Rotatable Bonds
|
9
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
3
|
Log P
|
4.0
|
LOG S
|
-3.55
|
Polar Surface Area
|
64.96 Å2
|
Rotatable Bonds
|
9
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent