-
5-methyl-1-[4-(4-{[3-(pyridin-2-yl)propyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
-
ChemBase ID:
450111
-
Molecular Formular:
C24H32N4O
-
Molecular Mass:
392.53708
-
Monoisotopic Mass:
392.25761166
-
SMILES and InChIs
SMILES:
N1(C(=O)CCC1C)c1ccc(N2CCC(CC2)NCCCc2ncccc2)cc1
Canonical SMILES:
CC1CCC(=O)N1c1ccc(cc1)N1CCC(CC1)NCCCc1ccccn1
InChI:
InChI=1S/C24H32N4O/c1-19-7-12-24(29)28(19)23-10-8-22(9-11-23)27-17-13-21(14-18-27)26-16-4-6-20-5-2-3-15-25-20/h2-3,5,8-11,15,19,21,26H,4,6-7,12-14,16-18H2,1H3
InChIKey:
AJLPDXRLTRAKME-UHFFFAOYSA-N
-
Cite this record
CBID:450111 http://www.chembase.cn/molecule-450111.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-methyl-1-[4-(4-{[3-(pyridin-2-yl)propyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
|
|
|
IUPAC Traditional name
|
5-methyl-1-[4-(4-{[3-(pyridin-2-yl)propyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
|
|
|
Synonyms
|
5-methyl-1-[4-(4-{[3-(2-pyridinyl)propyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-0.65650904
|
LogD (pH = 7.4)
|
-0.08701989
|
Log P
|
2.584349
|
Molar Refractivity
|
117.3239 cm3
|
Polarizability
|
45.302654 Å3
|
Polar Surface Area
|
48.47 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
3.12
|
LOG S
|
-3.42
|
Polar Surface Area
|
48.47 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent