-
3-{1-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
-
ChemBase ID:
398869
-
Molecular Formular:
C21H25N3O4
-
Molecular Mass:
383.4409
-
Monoisotopic Mass:
383.1845063
-
SMILES and InChIs
SMILES:
c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
Canonical SMILES:
CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
InChI:
InChI=1S/C21H25N3O4/c1-3-18-22-13(2)17(20(26)23-18)11-19(25)24-9-5-8-16(12-24)14-6-4-7-15(10-14)21(27)28/h4,6-7,10,16H,3,5,8-9,11-12H2,1-2H3,(H,27,28)(H,22,23,26)
InChIKey:
FLJTVSCFYPMDAB-UHFFFAOYSA-N
-
Cite this record
CBID:398869 http://www.chembase.cn/molecule-398869.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-{1-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
|
|
|
IUPAC Traditional name
|
3-{1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
|
|
|
Synonyms
|
3-{1-[(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
4.041368
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
0.09025616
|
LogD (pH = 7.4)
|
-1.5807781
|
Log P
|
1.5605373
|
Molar Refractivity
|
105.9996 cm3
|
Polarizability
|
39.906246 Å3
|
Polar Surface Area
|
99.07 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
2.67
|
LOG S
|
-4.28
|
Polar Surface Area
|
103.36 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent