-
2-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
-
ChemBase ID:
470617
-
Molecular Formular:
C21H21N5O
-
Molecular Mass:
359.42434
-
Monoisotopic Mass:
359.17461032
-
SMILES and InChIs
SMILES:
c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
Canonical SMILES:
O=C(c1cn2c(n1)cccc2C)N1CCCC(C1)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C21H21N5O/c1-14-6-4-10-19-22-18(13-26(14)19)21(27)25-11-5-7-15(12-25)20-23-16-8-2-3-9-17(16)24-20/h2-4,6,8-10,13,15H,5,7,11-12H2,1H3,(H,23,24)
InChIKey:
YDDBLRIZKVKCNG-UHFFFAOYSA-N
-
Cite this record
CBID:470617 http://www.chembase.cn/molecule-470617.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
|
|
|
IUPAC Traditional name
|
2-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
|
|
|
Synonyms
|
2-{1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
11.727526
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.2743163
|
LogD (pH = 7.4)
|
2.474576
|
Log P
|
2.477886
|
Molar Refractivity
|
104.5793 cm3
|
Polarizability
|
40.283504 Å3
|
Polar Surface Area
|
66.29 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
2.28
|
LOG S
|
-4.88
|
Polar Surface Area
|
66.29 Å2
|
Rotatable Bonds
|
2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent