-
N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-2-carboxamide
-
ChemBase ID:
320265
-
Molecular Formular:
C22H24N6O2S
-
Molecular Mass:
436.52996
-
Monoisotopic Mass:
436.16814504
-
SMILES and InChIs
SMILES:
N1(C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1)C(=O)CCc1nccnc1
Canonical SMILES:
O=C(C1CCCCN1C(=O)CCc1cnccn1)Nc1cccc(c1)c1nnc(s1)C
InChI:
InChI=1S/C22H24N6O2S/c1-15-26-27-22(31-15)16-5-4-6-17(13-16)25-21(30)19-7-2-3-12-28(19)20(29)9-8-18-14-23-10-11-24-18/h4-6,10-11,13-14,19H,2-3,7-9,12H2,1H3,(H,25,30)
InChIKey:
GBCYHIDWRBLOBY-UHFFFAOYSA-N
-
Cite this record
CBID:320265 http://www.chembase.cn/molecule-320265.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-2-carboxamide
|
|
|
IUPAC Traditional name
|
N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-2-carboxamide
|
|
|
Synonyms
|
N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[3-(2-pyrazinyl)propanoyl]-2-piperidinecarboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.080674
|
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
1.032021
|
LogD (pH = 7.4)
|
1.032031
|
Log P
|
1.0320321
|
Molar Refractivity
|
129.9673 cm3
|
Polarizability
|
45.352146 Å3
|
Polar Surface Area
|
100.97 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
1.05
|
LOG S
|
-5.77
|
Polar Surface Area
|
100.97 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent