-
3-(3-benzoylpiperidin-1-yl)-5-(1-benzofuran-2-yl)-1,2,4-triazine
-
ChemBase ID:
321468
-
Molecular Formular:
C23H20N4O2
-
Molecular Mass:
384.4305
-
Monoisotopic Mass:
384.1586259
-
SMILES and InChIs
SMILES:
c1(nc(c2oc3c(c2)cccc3)cnn1)N1CC(C(=O)c2ccccc2)CCC1
Canonical SMILES:
O=C(c1ccccc1)C1CCCN(C1)c1nncc(n1)c1cc2c(o1)cccc2
InChI:
InChI=1S/C23H20N4O2/c28-22(16-7-2-1-3-8-16)18-10-6-12-27(15-18)23-25-19(14-24-26-23)21-13-17-9-4-5-11-20(17)29-21/h1-5,7-9,11,13-14,18H,6,10,12,15H2
InChIKey:
IDYMVJIDPMFSPR-UHFFFAOYSA-N
-
Cite this record
CBID:321468 http://www.chembase.cn/molecule-321468.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-(3-benzoylpiperidin-1-yl)-5-(1-benzofuran-2-yl)-1,2,4-triazine
|
|
|
IUPAC Traditional name
|
3-(3-benzoylpiperidin-1-yl)-5-(1-benzofuran-2-yl)-1,2,4-triazine
|
|
|
Synonyms
|
{1-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]-3-piperidinyl}(phenyl)methanone
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
16.247852
|
H Acceptors
|
5
|
H Donor
|
0
|
LogD (pH = 5.5)
|
3.9522483
|
LogD (pH = 7.4)
|
3.9522526
|
Log P
|
3.9522529
|
Molar Refractivity
|
112.488 cm3
|
Polarizability
|
44.14102 Å3
|
Polar Surface Area
|
72.12 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
0
|
Log P
|
4.64
|
LOG S
|
-5.53
|
Polar Surface Area
|
72.12 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent