-
1-(2-aminopyrimidin-4-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
-
ChemBase ID:
420164
-
Molecular Formular:
C19H22N4O3
-
Molecular Mass:
354.40298
-
Monoisotopic Mass:
354.16919058
-
SMILES and InChIs
SMILES:
n1c(N2CCC(C(=O)O)(Oc3cc4c(cc3)CCC4)CC2)ccnc1N
Canonical SMILES:
Nc1nccc(n1)N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
InChI:
InChI=1S/C19H22N4O3/c20-18-21-9-6-16(22-18)23-10-7-19(8-11-23,17(24)25)26-15-5-4-13-2-1-3-14(13)12-15/h4-6,9,12H,1-3,7-8,10-11H2,(H,24,25)(H2,20,21,22)
InChIKey:
IIITWWHZNIXYLE-UHFFFAOYSA-N
-
Cite this record
CBID:420164 http://www.chembase.cn/molecule-420164.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-(2-aminopyrimidin-4-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
|
|
|
IUPAC Traditional name
|
1-(2-aminopyrimidin-4-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
|
|
|
Synonyms
|
1-(2-aminopyrimidin-4-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic 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
|
3.5229366
|
H Acceptors
|
7
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.265589
|
LogD (pH = 7.4)
|
0.9306971
|
Log P
|
1.2764101
|
Molar Refractivity
|
99.1006 cm3
|
Polarizability
|
36.587635 Å3
|
Polar Surface Area
|
101.57 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
2.76
|
LOG S
|
-3.75
|
Polar Surface Area
|
101.57 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent