-
2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-2-yl]pyridine
-
ChemBase ID:
470339
-
Molecular Formular:
C17H15ClF2N2O
-
Molecular Mass:
336.7636064
-
Monoisotopic Mass:
336.08409723
-
SMILES and InChIs
SMILES:
C(=O)(c1c(cc(c(c1)F)F)Cl)N1C(c2ncccc2)CCCC1
Canonical SMILES:
Clc1cc(F)c(cc1C(=O)N1CCCCC1c1ccccn1)F
InChI:
InChI=1S/C17H15ClF2N2O/c18-12-10-14(20)13(19)9-11(12)17(23)22-8-4-2-6-16(22)15-5-1-3-7-21-15/h1,3,5,7,9-10,16H,2,4,6,8H2
InChIKey:
YTRPFOZOJLSGCN-UHFFFAOYSA-N
-
Cite this record
CBID:470339 http://www.chembase.cn/molecule-470339.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-2-yl]pyridine
|
|
|
IUPAC Traditional name
|
2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-2-yl]pyridine
|
|
|
Synonyms
|
2-[1-(2-chloro-4,5-difluorobenzoyl)-2-piperidinyl]pyridine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
2
|
H Donor
|
0
|
LogD (pH = 5.5)
|
3.7970185
|
LogD (pH = 7.4)
|
3.811099
|
Log P
|
3.8112817
|
Molar Refractivity
|
83.9882 cm3
|
Polarizability
|
31.64568 Å3
|
Polar Surface Area
|
33.2 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
2
|
H Donor
|
0
|
Log P
|
2.51
|
LOG S
|
-2.5
|
Polar Surface Area
|
33.2 Å2
|
Rotatable Bonds
|
2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent