-
3-hydroxy-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
-
ChemBase ID:
321360
-
Molecular Formular:
C20H27N3O2S
-
Molecular Mass:
373.51228
-
Monoisotopic Mass:
373.18239812
-
SMILES and InChIs
SMILES:
C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(Cc1nc(sc1)C)C)O
Canonical SMILES:
CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)Cc1csc(n1)C
InChI:
InChI=1S/C20H27N3O2S/c1-15-6-4-7-17(10-15)11-23-9-5-8-20(25,19(23)24)14-22(3)12-18-13-26-16(2)21-18/h4,6-7,10,13,25H,5,8-9,11-12,14H2,1-3H3
InChIKey:
FRWUOIMHRCYFMN-UHFFFAOYSA-N
-
Cite this record
CBID:321360 http://www.chembase.cn/molecule-321360.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-hydroxy-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
|
|
|
IUPAC Traditional name
|
3-hydroxy-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
|
|
|
Synonyms
|
3-hydroxy-1-(3-methylbenzyl)-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-piperidinone
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
12.441042
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
0.50459003
|
LogD (pH = 7.4)
|
1.9515806
|
Log P
|
2.137869
|
Molar Refractivity
|
104.6249 cm3
|
Polarizability
|
40.418587 Å3
|
Polar Surface Area
|
56.67 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
2.88
|
LOG S
|
-3.09
|
Polar Surface Area
|
56.67 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent