-
3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,3-thiazole-5-carbonyl)piperidine
-
ChemBase ID:
370562
-
Molecular Formular:
C22H20N2O2S
-
Molecular Mass:
376.4714
-
Monoisotopic Mass:
376.12454889
-
SMILES and InChIs
SMILES:
N1(C(=O)c2scnc2)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
Canonical SMILES:
O=C(c1scnc1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
InChI:
InChI=1S/C22H20N2O2S/c25-21(16-4-2-10-24(12-16)22(26)19-11-23-13-27-19)18-9-8-15-7-6-14-3-1-5-17(18)20(14)15/h1,3,5,8-9,11,13,16H,2,4,6-7,10,12H2
InChIKey:
RXTGBYUCMQPILM-UHFFFAOYSA-N
-
Cite this record
CBID:370562 http://www.chembase.cn/molecule-370562.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,3-thiazole-5-carbonyl)piperidine
|
|
|
IUPAC Traditional name
|
3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,3-thiazole-5-carbonyl)piperidine
|
|
|
Synonyms
|
1,2-dihydro-5-acenaphthylenyl[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]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
|
16.305893
|
H Acceptors
|
3
|
H Donor
|
0
|
LogD (pH = 5.5)
|
3.5983167
|
LogD (pH = 7.4)
|
3.5983212
|
Log P
|
3.5983212
|
Molar Refractivity
|
106.6977 cm3
|
Polarizability
|
41.220074 Å3
|
Polar Surface Area
|
50.27 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
0
|
Log P
|
3.31
|
LOG S
|
-4.57
|
Polar Surface Area
|
50.27 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent