-
3-(2-methylphenyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
-
ChemBase ID:
340714
-
Molecular Formular:
C27H31N3O4
-
Molecular Mass:
461.55274
-
Monoisotopic Mass:
461.23145649
-
SMILES and InChIs
SMILES:
N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)CC)CCC1)c1c(C)cccc1)Cc1cnccc1
Canonical SMILES:
CCC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
InChI:
InChI=1S/C27H31N3O4/c1-3-23(31)21-10-7-13-29(18-21)24(32)14-27(22-11-5-4-8-19(22)2)15-25(33)30(26(27)34)17-20-9-6-12-28-16-20/h4-6,8-9,11-12,16,21H,3,7,10,13-15,17-18H2,1-2H3
InChIKey:
SJVHGNKELCQZQQ-UHFFFAOYSA-N
-
Cite this record
CBID:340714 http://www.chembase.cn/molecule-340714.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-(2-methylphenyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
|
|
|
IUPAC Traditional name
|
3-(2-methylphenyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
|
|
|
Synonyms
|
3-(2-methylphenyl)-3-[2-oxo-2-(3-propionyl-1-piperidinyl)ethyl]-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
18.52254
|
H Acceptors
|
5
|
H Donor
|
0
|
LogD (pH = 5.5)
|
2.4353685
|
LogD (pH = 7.4)
|
2.506145
|
Log P
|
2.507147
|
Molar Refractivity
|
128.1334 cm3
|
Polarizability
|
49.519012 Å3
|
Polar Surface Area
|
87.65 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
0
|
Log P
|
2.49
|
LOG S
|
-4.13
|
Polar Surface Area
|
87.65 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent