3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
8.2228 -1.8047 0.3211 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5849 1.8944 1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 0.2857 0.9897 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 0.2633 0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5674 -0.2734 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 0.2600 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7621 -0.4622 1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6220 0.5725 0.4557 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5048 0.8941 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 0.1485 1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 0.0205 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2870 -1.3668 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 0.9840 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8682 0.3650 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2105 -2.2016 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3775 0.9566 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 -1.7422 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8716 1.8422 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7802 -0.6507 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3626 1.4875 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4138 -3.4714 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3718 1.8351 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 -3.0118 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8657 2.7208 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1314 -0.5483 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7138 1.5901 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6888 -3.8764 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1157 2.7171 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5982 0.5721 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5976 -1.3201 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 -0.2564 2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 -0.7691 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 0.8448 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4974 -0.4407 2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 -1.5158 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4065 0.6752 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7654 0.7685 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 1.9699 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 1.1445 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -0.4814 2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1891 -0.0623 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7901 1.8282 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7702 -1.9091 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5874 0.2890 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 -1.0978 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9269 1.8614 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 -1.5349 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7063 2.3065 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1339 -4.1461 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3440 1.8348 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 -3.3259 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 3.4035 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0782 2.4637 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 -4.8649 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8900 3.4006 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6485 0.6658 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 8 1 0 0 0 0
2 42 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
17 23 2 0 0 0 0
17 45 1 0 0 0 0
18 24 2 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 26 2 0 0 0 0
20 48 1 0 0 0 0
21 27 2 0 0 0 0
21 49 1 0 0 0 0
22 28 2 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
23 51 1 0 0 0 0
24 28 1 0 0 0 0
24 52 1 0 0 0 0
25 29 2 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol
4.2 InChI
InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2
4.3 InChIKey
QJHCTHPYUOXOGM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl
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)
