-
5-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-1-methylpiperidin-2-one
-
ChemBase ID:
360272
-
Molecular Formular:
C20H29N5O4
-
Molecular Mass:
403.47536
-
Monoisotopic Mass:
403.22195443
-
SMILES and InChIs
SMILES:
C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1CN(C(=O)CC1)C)CC2
Canonical SMILES:
COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CCC(=O)N(C1)C)nc[nH]2
InChI:
InChI=1S/C20H29N5O4/c1-23-11-14(3-4-16(23)26)19(28)24-9-6-20(7-10-24)18-15(21-13-22-18)5-8-25(20)17(27)12-29-2/h13-14H,3-12H2,1-2H3,(H,21,22)
InChIKey:
BCBHVSKYAWPFMM-UHFFFAOYSA-N
-
Cite this record
CBID:360272 http://www.chembase.cn/molecule-360272.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-1-methylpiperidin-2-one
|
|
|
IUPAC Traditional name
|
5-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-1-methylpiperidin-2-one
|
|
|
Synonyms
|
5-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-1-methylpiperidin-2-one
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
12.349955
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-2.6204538
|
LogD (pH = 7.4)
|
-2.1780074
|
Log P
|
-2.1659138
|
Molar Refractivity
|
106.0153 cm3
|
Polarizability
|
40.667717 Å3
|
Polar Surface Area
|
98.84 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
-1.05
|
LOG S
|
-2.56
|
Polar Surface Area
|
98.84 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent