3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-8.6331 0.7813 0.9064 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 2.2182 -1.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9407 0.2491 -1.6768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7561 0.1762 0.3319 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6383 -0.7564 0.5907 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 2.7391 0.8061 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3145 0.4169 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 0.1513 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6777 -0.4864 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1544 0.1821 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1459 -0.4309 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 -1.1976 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3750 0.4460 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5344 -1.4510 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8905 0.2465 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1657 1.8687 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2477 -1.1509 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 -0.7585 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 -1.7841 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 -1.8236 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5142 -0.5171 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -0.1703 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7594 -1.1914 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2151 1.1580 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0381 -0.8670 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4937 1.4823 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4053 0.4698 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 -0.8489 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 0.8505 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9652 -0.2084 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9327 -1.5428 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 -0.0935 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 1.2043 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 0.5437 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 -1.1677 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 -1.3994 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 -1.9697 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0058 -0.2194 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2176 1.4757 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9554 -0.8215 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7172 -2.4925 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3241 0.4083 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3351 0.9951 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9544 -1.8918 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3317 -1.2375 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1876 -1.0309 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 0.2429 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9808 -2.7834 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0464 -1.5682 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 3.7416 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2256 2.4287 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 -2.0706 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2117 -2.6128 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5045 -2.2383 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5135 1.9559 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7496 -1.6548 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7795 2.5229 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 16 2 0 0 0 0
3 21 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 16 1 0 0 0 0
6 50 1 0 0 0 0
6 51 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide
4.2 InChI
InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)
4.3 InChIKey
AXKPFOAXAHJUAG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N
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)
