-
4,6-dimethyl-3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
-
ChemBase ID:
420216
-
Molecular Formular:
C18H24N4O2
-
Molecular Mass:
328.40876
-
Monoisotopic Mass:
328.18992603
-
SMILES and InChIs
SMILES:
c1(C(=O)N2C(CCn3nccc3)CCCC2)c(=O)[nH]c(cc1C)C
Canonical SMILES:
Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCCC1CCn1cccn1
InChI:
InChI=1S/C18H24N4O2/c1-13-12-14(2)20-17(23)16(13)18(24)22-10-4-3-6-15(22)7-11-21-9-5-8-19-21/h5,8-9,12,15H,3-4,6-7,10-11H2,1-2H3,(H,20,23)
InChIKey:
FAVQYXILFRUOLD-UHFFFAOYSA-N
-
Cite this record
CBID:420216 http://www.chembase.cn/molecule-420216.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
4,6-dimethyl-3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
|
|
|
IUPAC Traditional name
|
4,6-dimethyl-3-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
|
|
|
Synonyms
|
4,6-dimethyl-3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
11.033889
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
0.8894838
|
LogD (pH = 7.4)
|
0.88953125
|
Log P
|
0.88962233
|
Molar Refractivity
|
105.5063 cm3
|
Polarizability
|
35.24416 Å3
|
Polar Surface Area
|
67.23 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
0.91
|
LOG S
|
-2.37
|
Polar Surface Area
|
70.99 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent