-
1-(3-chlorophenyl)-5-methyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-one
-
ChemBase ID:
323604
-
Molecular Formular:
C16H21ClN6O
-
Molecular Mass:
348.83054
-
Monoisotopic Mass:
348.146537
-
SMILES and InChIs
SMILES:
N1(C(=O)CN(C(C1)C)CCCn1nnnc1C)c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)N1CC(C)N(CC1=O)CCCn1nnnc1C
InChI:
InChI=1S/C16H21ClN6O/c1-12-10-22(15-6-3-5-14(17)9-15)16(24)11-21(12)7-4-8-23-13(2)18-19-20-23/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3
InChIKey:
GKLVEYQYVLAMHE-UHFFFAOYSA-N
-
Cite this record
CBID:323604 http://www.chembase.cn/molecule-323604.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-(3-chlorophenyl)-5-methyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-one
|
|
|
IUPAC Traditional name
|
1-(3-chlorophenyl)-5-methyl-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-one
|
|
|
Synonyms
|
1-(3-chlorophenyl)-5-methyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2-piperazinone
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
17.529558
|
H Acceptors
|
5
|
H Donor
|
0
|
LogD (pH = 5.5)
|
0.13740008
|
LogD (pH = 7.4)
|
1.1280501
|
Log P
|
1.1798267
|
Molar Refractivity
|
105.5922 cm3
|
Polarizability
|
35.30705 Å3
|
Polar Surface Area
|
67.15 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
0
|
Log P
|
1.71
|
LOG S
|
-3.2
|
Polar Surface Area
|
67.15 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent