-
2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
-
ChemBase ID:
341226
-
Molecular Formular:
C22H26FN3O2
-
Molecular Mass:
383.4591432
-
Monoisotopic Mass:
383.20090531
-
SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1ccc(F)cc1
Canonical SMILES:
O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCCc1ccccc1
InChI:
InChI=1S/C22H26FN3O2/c23-19-10-8-18(9-11-19)16-26-14-13-25-22(28)20(26)15-21(27)24-12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-16H2,(H,24,27)(H,25,28)
InChIKey:
JHPLYFWFDGXGOZ-UHFFFAOYSA-N
-
Cite this record
CBID:341226 http://www.chembase.cn/molecule-341226.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
|
|
|
IUPAC Traditional name
|
2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
|
|
|
Synonyms
|
2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-phenylpropyl)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
|
13.474651
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.057499
|
LogD (pH = 7.4)
|
2.569269
|
Log P
|
2.5819252
|
Molar Refractivity
|
106.8684 cm3
|
Polarizability
|
41.203785 Å3
|
Polar Surface Area
|
61.44 Å2
|
Rotatable Bonds
|
8
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
2
|
Log P
|
3.52
|
LOG S
|
-2.85
|
Polar Surface Area
|
61.44 Å2
|
Rotatable Bonds
|
8
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent