-
2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide
-
ChemBase ID:
370104
-
Molecular Formular:
C21H23F3N4O2
-
Molecular Mass:
420.4281296
-
Monoisotopic Mass:
420.17731066
-
SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1)Cc1c(C(F)(F)F)cccc1
Canonical SMILES:
O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCc1ccccn1
InChI:
InChI=1S/C21H23F3N4O2/c22-21(23,24)17-7-2-1-5-15(17)14-28-12-11-27-20(30)18(28)13-19(29)26-10-8-16-6-3-4-9-25-16/h1-7,9,18H,8,10-14H2,(H,26,29)(H,27,30)
InChIKey:
WODUCFOBHZXQLG-UHFFFAOYSA-N
-
Cite this record
CBID:370104 http://www.chembase.cn/molecule-370104.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide
|
|
|
IUPAC Traditional name
|
2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide
|
|
|
Synonyms
|
2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-[2-(2-pyridinyl)ethyl]acetamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
12.453448
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.309015
|
LogD (pH = 7.4)
|
1.6777973
|
Log P
|
1.684654
|
Molar Refractivity
|
105.29 cm3
|
Polarizability
|
39.873413 Å3
|
Polar Surface Area
|
74.33 Å2
|
Rotatable Bonds
|
8
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
2.38
|
LOG S
|
-2.37
|
Polar Surface Area
|
74.33 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent