3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-5.6839 3.6458 0.3404 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 -2.2906 -0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 -1.9460 0.4663 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 -0.3656 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 1.2247 1.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 -1.4411 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0644 -2.2394 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 -0.1581 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 -0.9827 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 -3.1408 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 -2.8115 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2757 0.4937 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 -1.7336 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9244 0.5813 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -1.4418 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0593 -0.0837 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0171 1.4307 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7587 2.0395 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4485 2.1771 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 0.6259 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8643 0.4112 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 1.8972 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4177 1.6826 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1518 2.4255 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 -1.1683 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -2.1971 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 -3.0210 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8185 -2.6132 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 0.1402 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 0.6559 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4212 -0.2602 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8674 -1.2697 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 -3.9507 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 -3.5127 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 -2.5603 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 -3.7329 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5412 -0.8051 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 -2.0466 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6009 -0.0095 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5335 1.5085 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 2.5993 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2984 2.8449 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 0.2316 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0751 -0.1540 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1289 2.4747 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0547 2.0948 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 12 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
4.2 InChI
InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
4.3 InChIKey
XTKDAFGWCDAMPY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
