-
6-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
-
ChemBase ID:
460210
-
Molecular Formular:
C21H27N3O2
-
Molecular Mass:
353.45798
-
Monoisotopic Mass:
353.21032712
-
SMILES and InChIs
SMILES:
c1(nc(nc(c1)O)C)C1CN(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
Canonical SMILES:
Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc2c(c1)CC(O2)(C)C
InChI:
InChI=1S/C21H27N3O2/c1-14-22-18(10-20(25)23-14)16-5-4-8-24(13-16)12-15-6-7-19-17(9-15)11-21(2,3)26-19/h6-7,9-10,16H,4-5,8,11-13H2,1-3H3,(H,22,23,25)
InChIKey:
KQJCPFDLEVDCPM-UHFFFAOYSA-N
-
Cite this record
CBID:460210 http://www.chembase.cn/molecule-460210.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
6-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
|
|
|
IUPAC Traditional name
|
6-{1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
|
|
|
Synonyms
|
6-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
12.673485
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
1.0580331
|
LogD (pH = 7.4)
|
2.8494394
|
Log P
|
3.7995794
|
Molar Refractivity
|
103.2473 cm3
|
Polarizability
|
39.50256 Å3
|
Polar Surface Area
|
58.48 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
2.15
|
LOG S
|
-2.6
|
Polar Surface Area
|
58.48 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent