-
3-{2-[4-(4-fluoro-2-hydroxybenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
-
ChemBase ID:
169130
-
Molecular Formular:
C23H28FN3O3
-
Molecular Mass:
413.4851232
-
Monoisotopic Mass:
413.21146999
-
SMILES and InChIs
SMILES:
C1CCCn2c1nc(c(c2=O)CCN1CCC(CC1)C(=O)c1ccc(cc1O)F)C
Canonical SMILES:
Fc1ccc(c(c1)O)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
InChI:
InChI=1S/C23H28FN3O3/c1-15-18(23(30)27-10-3-2-4-21(27)25-15)9-13-26-11-7-16(8-12-26)22(29)19-6-5-17(24)14-20(19)28/h5-6,14,16,28H,2-4,7-13H2,1H3
InChIKey:
JPJZOAXKSNJOGJ-UHFFFAOYSA-N
-
Cite this record
CBID:169130 http://www.chembase.cn/molecule-169130.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-{2-[4-(4-fluoro-2-hydroxybenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
|
|
|
IUPAC Traditional name
|
3-{2-[4-(4-fluoro-2-hydroxybenzoyl)piperidin-1-yl]ethyl}-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
|
|
|
Synonyms
|
3-[2-[4-((E)-(4-Fluoro-2-hydroxybenzoyl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
|
R 72111
|
3-[2-[4-(4-Fluoro-2-hydroxybenzoyl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
9.150746
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
0.63773185
|
LogD (pH = 7.4)
|
2.3799725
|
Log P
|
2.7371447
|
Molar Refractivity
|
114.5717 cm3
|
Polarizability
|
43.009968 Å3
|
Polar Surface Area
|
73.21 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent