-
1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
-
ChemBase ID:
470603
-
Molecular Formular:
C22H28F3N3O
-
Molecular Mass:
407.4724296
-
Monoisotopic Mass:
407.21844719
-
SMILES and InChIs
SMILES:
C(c1cc(N2CCN(C3CN(Cc4oc(cc4)C)CCC3)CC2)ccc1)(F)(F)F
Canonical SMILES:
Cc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C22H28F3N3O/c1-17-7-8-21(29-17)16-26-9-3-6-20(15-26)28-12-10-27(11-13-28)19-5-2-4-18(14-19)22(23,24)25/h2,4-5,7-8,14,20H,3,6,9-13,15-16H2,1H3
InChIKey:
ZSUFQEIBCBMHRJ-UHFFFAOYSA-N
-
Cite this record
CBID:470603 http://www.chembase.cn/molecule-470603.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
|
|
|
IUPAC Traditional name
|
1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
|
|
|
Synonyms
|
1-{1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
3
|
H Donor
|
0
|
LogD (pH = 5.5)
|
1.1035517
|
LogD (pH = 7.4)
|
2.8451052
|
Log P
|
4.274748
|
Molar Refractivity
|
109.8939 cm3
|
Polarizability
|
40.6742 Å3
|
Polar Surface Area
|
22.86 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
0
|
Log P
|
4.77
|
LOG S
|
-4.54
|
Polar Surface Area
|
22.86 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent