-
3-[(1-cycloheptylpiperidin-3-yl)sulfamoyl]-N-methylbenzamide
-
ChemBase ID:
470579
-
Molecular Formular:
C20H31N3O3S
-
Molecular Mass:
393.54344
-
Monoisotopic Mass:
393.20861287
-
SMILES and InChIs
SMILES:
S(=O)(=O)(NC1CN(C2CCCCCC2)CCC1)c1cc(C(=O)NC)ccc1
Canonical SMILES:
CNC(=O)c1cccc(c1)S(=O)(=O)NC1CCCN(C1)C1CCCCCC1
InChI:
InChI=1S/C20H31N3O3S/c1-21-20(24)16-8-6-12-19(14-16)27(25,26)22-17-9-7-13-23(15-17)18-10-4-2-3-5-11-18/h6,8,12,14,17-18,22H,2-5,7,9-11,13,15H2,1H3,(H,21,24)
InChIKey:
DBFKWXUFQSKVOW-UHFFFAOYSA-N
-
Cite this record
CBID:470579 http://www.chembase.cn/molecule-470579.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-[(1-cycloheptylpiperidin-3-yl)sulfamoyl]-N-methylbenzamide
|
|
|
IUPAC Traditional name
|
3-[(1-cycloheptylpiperidin-3-yl)sulfamoyl]-N-methylbenzamide
|
|
|
Synonyms
|
3-{[(1-cycloheptyl-3-piperidinyl)amino]sulfonyl}-N-methylbenzamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.890962
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-0.30718568
|
LogD (pH = 7.4)
|
1.4342693
|
Log P
|
2.427613
|
Molar Refractivity
|
107.9332 cm3
|
Polarizability
|
42.44867 Å3
|
Polar Surface Area
|
78.51 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
3.28
|
LOG S
|
-4.87
|
Polar Surface Area
|
78.51 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent