-
8-chloro-2-(furan-2-yl)-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide
-
ChemBase ID:
320049
-
Molecular Formular:
C19H18ClN3O2
-
Molecular Mass:
355.81812
-
Monoisotopic Mass:
355.10875451
-
SMILES and InChIs
SMILES:
n1c2c(c(C(=O)N[C@H]3CNCCC3)cc1c1occc1)cccc2Cl
Canonical SMILES:
O=C(c1cc(nc2c1cccc2Cl)c1ccco1)N[C@@H]1CCCNC1
InChI:
InChI=1S/C19H18ClN3O2/c20-15-6-1-5-13-14(19(24)22-12-4-2-8-21-11-12)10-16(23-18(13)15)17-7-3-9-25-17/h1,3,5-7,9-10,12,21H,2,4,8,11H2,(H,22,24)/t12-/m1/s1
InChIKey:
TXOSKHZEMLVVNX-GFCCVEGCSA-N
-
Cite this record
CBID:320049 http://www.chembase.cn/molecule-320049.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
8-chloro-2-(furan-2-yl)-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide
|
|
|
IUPAC Traditional name
|
8-chloro-2-(furan-2-yl)-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide
|
|
|
Synonyms
|
8-chloro-2-(2-furyl)-N-[(3R)-3-piperidinyl]-4-quinolinecarboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
15.125638
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-0.17193753
|
LogD (pH = 7.4)
|
0.90824527
|
Log P
|
3.003745
|
Molar Refractivity
|
95.8499 cm3
|
Polarizability
|
39.503567 Å3
|
Polar Surface Area
|
67.16 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
2.58
|
LOG S
|
-4.0
|
Polar Surface Area
|
67.16 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent