3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
-6.9182 3.7544 0.6283 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9513 -0.9705 0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2177 0.7511 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 -1.4556 0.7055 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4173 -0.0107 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 -3.0993 -1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -1.0788 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3225 -1.7347 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1887 0.1725 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 -0.5048 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8296 -2.6195 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 0.7905 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8267 0.3165 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 -2.3508 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3423 2.0855 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9259 1.1472 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8326 -1.1707 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4412 2.9056 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7344 2.4373 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7173 -3.2779 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2883 -1.4584 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2795 -0.4236 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0589 -0.9504 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5479 -1.9372 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 0.2681 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 1.4557 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 0.2623 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8381 2.6326 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9097 1.4392 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2315 2.6244 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 -1.9020 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6075 -0.8472 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 -2.0105 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 -2.5793 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 1.0366 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 0.3553 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1682 -0.7661 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 0.2938 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0293 -2.8829 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 -3.4924 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 2.4980 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4155 -0.4548 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 3.9138 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5840 3.0862 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2275 -4.2196 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3705 -2.3768 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4605 -1.7109 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0804 -0.1399 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2996 -0.8157 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 -1.8392 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0383 1.5150 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7650 -0.6427 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3106 3.5572 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9949 1.4325 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 20 2 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
17 23 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]piperazine
4.2 InChI
InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2
4.3 InChIKey
IUVSEUFHPNITEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC2=CC(=CN=C2)C3=CC=C(C=C3)F)C4=C5C(=CC=C4)OCCO5
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)
