-
2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-indazol-1-yl)propyl]acetamide
-
ChemBase ID:
470083
-
Molecular Formular:
C23H26FN5O2
-
Molecular Mass:
423.4832432
-
Monoisotopic Mass:
423.20705332
-
SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCCn1ncc2c1cccc2)Cc1cc(F)ccc1
Canonical SMILES:
O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCCn1ncc2c1cccc2
InChI:
InChI=1S/C23H26FN5O2/c24-19-7-3-5-17(13-19)16-28-12-10-26-23(31)21(28)14-22(30)25-9-4-11-29-20-8-2-1-6-18(20)15-27-29/h1-3,5-8,13,15,21H,4,9-12,14,16H2,(H,25,30)(H,26,31)
InChIKey:
GGQKNGXIWHXTTG-UHFFFAOYSA-N
-
Cite this record
CBID:470083 http://www.chembase.cn/molecule-470083.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-indazol-1-yl)propyl]acetamide
|
|
|
IUPAC Traditional name
|
2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(indazol-1-yl)propyl]acetamide
|
|
|
Synonyms
|
2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(1H-indazol-1-yl)propyl]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
|
13.44193
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
0.9211424
|
LogD (pH = 7.4)
|
1.4205068
|
Log P
|
1.4326407
|
Molar Refractivity
|
127.0853 cm3
|
Polarizability
|
45.51154 Å3
|
Polar Surface Area
|
79.26 Å2
|
Rotatable Bonds
|
8
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
3.18
|
LOG S
|
-3.22
|
Polar Surface Area
|
79.26 Å2
|
Rotatable Bonds
|
8
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent