-
6-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
-
ChemBase ID:
323746
-
Molecular Formular:
C24H28FN5O
-
Molecular Mass:
421.5104232
-
Monoisotopic Mass:
421.22778876
-
SMILES and InChIs
SMILES:
N1(C(=O)c2cc3[nH]c(nc3cc2)C)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
Canonical SMILES:
O=C(c1ccc2c(c1)[nH]c(n2)C)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
InChI:
InChI=1S/C24H28FN5O/c1-17-26-21-9-8-18(15-22(21)27-17)24(31)30-10-4-5-19(16-30)28-11-13-29(14-12-28)23-7-3-2-6-20(23)25/h2-3,6-9,15,19H,4-5,10-14,16H2,1H3,(H,26,27)
InChIKey:
SMPPEOGMNSWDER-UHFFFAOYSA-N
-
Cite this record
CBID:323746 http://www.chembase.cn/molecule-323746.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
6-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
|
|
|
IUPAC Traditional name
|
5-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-3H-1,3-benzodiazole
|
|
|
Synonyms
|
6-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-methyl-1H-benzimidazole
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
11.357597
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
0.9571247
|
LogD (pH = 7.4)
|
2.8753703
|
Log P
|
3.045712
|
Molar Refractivity
|
120.2763 cm3
|
Polarizability
|
46.26904 Å3
|
Polar Surface Area
|
55.47 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
3.0
|
LOG S
|
-5.64
|
Polar Surface Area
|
55.47 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent