-
1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
-
ChemBase ID:
341211
-
Molecular Formular:
C17H20FN5O2S
-
Molecular Mass:
377.4364032
-
Monoisotopic Mass:
377.13217413
-
SMILES and InChIs
SMILES:
N1(C(=O)CCC(C1)C(=O)NCCSc1[nH]nnc1)Cc1cc(F)ccc1
Canonical SMILES:
O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCSc1cnn[nH]1
InChI:
InChI=1S/C17H20FN5O2S/c18-14-3-1-2-12(8-14)10-23-11-13(4-5-16(23)24)17(25)19-6-7-26-15-9-20-22-21-15/h1-3,8-9,13H,4-7,10-11H2,(H,19,25)(H,20,21,22)
InChIKey:
BGSPEGCMVMVBKR-UHFFFAOYSA-N
-
Cite this record
CBID:341211 http://www.chembase.cn/molecule-341211.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
|
|
|
IUPAC Traditional name
|
1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidine-3-carboxamide
|
|
|
Synonyms
|
1-(3-fluorobenzyl)-6-oxo-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-3-piperidinecarboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
7.563879
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
0.93040377
|
LogD (pH = 7.4)
|
0.7144928
|
Log P
|
0.93404764
|
Molar Refractivity
|
97.7382 cm3
|
Polarizability
|
36.922077 Å3
|
Polar Surface Area
|
90.98 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
0.82
|
LOG S
|
-2.65
|
Polar Surface Area
|
90.98 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent