|
1-Chlorocarbonyl-4-piperidinopiperidine hydrochloride |
|
|
|
ID: API-26394 CAS:143254-82-4 Supplier:APIchem SMILES:ClC(=O)N1CCC(N2CCCCC2)CC1.Cl ChemMol.com FORMULA: C11H20Cl2N2O
MASS: 267.1953
EXACT MASS: 266.0952686
INTERATOMIC DISTANCES
Cl 1 Cl 2 O 3 N 4 N 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
Cl 2 4.8495 0.0000
O 3 1.7320 6.2470 0.0000
N 4 4.5826 4.6512 4.5826 0.0000
N 5 1.7320 4.8020 1.7320 3.0000 0.0000
C 6 3.6055 4.4843 3.6055 1.0000 2.0000 0.0000
C 7 3.0000 3.6184 3.4641 1.7320 1.7320 1.0000
C 8 3.4641 5.3479 3.0000 1.7320 1.7320 1.0000
C 9 5.2915 5.6258 5.0000 1.0000 3.6055 1.7320
C 10 5.0000 4.0178 5.2915 1.0000 3.6055 1.7320
C 11 6.0000 4.5462 6.2450 1.7320 4.5826 2.6457
C 12 6.2450 6.0145 6.0000 1.7320 4.5826 2.6457
C 13 2.0000 3.8168 2.6457 2.6457 1.0000 1.7320
C 14 2.6457 5.4840 2.0000 2.6457 1.0000 1.7320
C 15 6.5574 5.5393 6.5574 2.0000 5.0000 3.0000
C 16 1.0000 5.2473 1.0000 4.0000 1.0000 3.0000
H 17 4.0601 5.0461 3.8242 0.8743 2.3716 0.6200
H 18 3.7220 5.9632 2.9561 2.1829 2.0295 1.5968
H 19 4.0761 5.5654 3.5889 1.4156 2.3451 1.0813
H 20 3.5889 3.4160 4.0761 1.4156 2.3451 1.0813
H 21 2.9561 3.0198 3.7220 2.1829 2.0295 1.5968
H 22 5.1441 3.5352 5.6193 1.5968 3.8982 2.1829
H 23 4.4225 3.5975 4.8263 1.0813 3.1102 1.4156
H 24 4.8263 5.6786 4.4225 1.0813 3.1102 1.4156
H 25 5.6193 6.2401 5.1441 1.5968 3.8982 2.1829
H 26 6.3409 6.5183 5.9239 2.0295 4.6339 2.8113
H 27 6.8637 6.4842 6.5860 2.3451 5.1957 3.2657
H 28 6.5860 4.7686 6.8637 2.3451 5.1957 3.2657
H 29 5.9239 4.0060 6.3409 2.0295 4.6339 2.8113
H 30 2.1944 3.2057 3.1512 2.8113 1.5968 2.0295
H 31 1.4332 3.8552 2.4059 3.2657 1.0813 2.3451
H 32 2.4059 5.8453 1.4332 3.2657 1.0813 2.3451
H 33 3.1512 6.0595 2.1944 2.8113 1.5968 2.0295
H 34 7.0887 6.1429 6.9906 2.5069 5.4895 3.4978
H 35 6.9906 5.5317 7.0887 2.5069 5.4895 3.4978
H 36 4.1589 1.0000 5.4166 3.6987 3.8866 3.4865
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 2.6457 2.0000 0.0000
C 10 2.0000 2.6457 1.7320 0.0000
C 11 3.0000 3.4641 2.0000 1.0000 0.0000
C 12 3.4641 3.0000 1.0000 2.0000 1.7320 0.0000
C 13 1.0000 2.0000 3.4641 3.0000 4.0000 4.3589
C 14 2.0000 1.0000 3.0000 3.4641 4.3589 4.0000
C 15 3.6055 3.6055 1.7320 1.7320 1.0000 1.0000
C 16 2.6457 2.6457 4.5826 4.5826 5.5678 5.5678
H 17 1.6199 0.8743 1.2347 1.8396 2.6008 2.2146
H 18 2.3451 0.6200 2.1944 3.1512 3.8917 3.1671
H 19 2.0295 0.6200 1.4332 2.4059 3.1022 2.4267
H 20 0.6200 2.0295 2.4059 1.4332 2.4267 3.1022
H 21 0.6200 2.3451 3.1512 2.1944 3.1671 3.8917
H 22 2.1944 3.1512 2.3451 0.6200 1.0812 2.5068
H 23 1.4332 2.4059 2.0295 0.6200 1.5967 2.5068
H 24 2.4059 1.4332 0.6200 2.0295 2.5068 1.5967
H 25 3.1512 2.1944 0.6200 2.3451 2.5068 1.0812
H 26 3.7220 2.9561 1.0812 2.5068 2.3451 0.6200
H 27 4.0761 3.5889 1.5967 2.5068 2.0295 0.6200
H 28 3.5889 4.0761 2.5068 1.5967 0.6200 2.0295
H 29 2.9561 3.7220 2.5068 1.0812 0.6200 2.3451
H 30 1.0812 2.5068 3.7220 2.9561 3.9399 4.5429
H 31 1.5967 2.5068 4.0761 3.5889 4.5875 4.9779
H 32 2.5068 1.5967 3.5889 4.0761 4.9779 4.5875
H 33 2.5068 1.0812 2.9561 3.7220 4.5429 3.9399
H 34 4.1713 4.0024 2.0296 2.3451 1.5967 1.0813
H 35 4.0024 4.1713 2.3451 2.0296 1.0813 1.5967
H 36 2.6214 4.3491 4.6866 3.1499 3.8009 5.1468
C 13 C 14 C 15 C 16 H 17 H 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7320 0.0000
C 15 4.5826 4.5826 0.0000
C 16 1.7320 1.7320 6.0000 0.0000
H 17 2.2900 1.8397 2.7431 3.3533 0.0000
H 18 2.5068 1.0812 3.8982 2.8113 1.3135 0.0000
H 19 2.5068 1.5967 3.1102 3.2657 0.5870 0.7971
H 20 1.5967 2.5068 3.1102 3.2657 1.6309 2.6463
H 21 1.0812 2.5068 3.8982 2.8113 2.2128 2.9532
H 22 3.1671 3.8917 2.0295 4.8385 2.3955 3.6918
H 23 2.4267 3.1022 2.3451 4.0630 1.7254 2.9753
H 24 3.1022 2.4267 2.3451 4.0630 0.8135 1.5763
H 25 3.8917 3.1671 2.0295 4.8385 1.6022 2.2154
H 26 4.5429 3.9399 1.5968 5.5908 2.2845 3.0000
H 27 4.9779 4.5875 1.0813 6.1774 2.8249 3.7118
H 28 4.5875 4.9779 1.0813 6.1774 3.2087 4.4883
H 29 3.9399 4.5429 1.5968 5.5908 2.8966 4.2097
H 30 0.6200 2.3451 4.6339 2.1829 2.6367 3.0556
H 31 0.6200 2.0295 5.1957 1.4156 2.8867 2.9499
H 32 2.0295 0.6200 5.1957 1.4156 2.4530 1.5278
H 33 2.3451 0.6200 4.6339 2.1829 1.9444 0.7846
H 34 5.1332 4.9969 0.6200 6.4873 3.1680 4.2226
H 35 4.9969 5.1332 0.6200 6.4873 3.3003 4.4927
H 36 2.8891 4.5155 4.7677 4.4250 4.0541 4.9652
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 2.1562 0.0000
H 21 2.6463 0.7971 0.0000
H 22 2.9753 1.5763 2.2154 0.0000
H 23 2.3122 0.8348 1.5763 0.7971 0.0000
H 24 0.8348 2.3122 2.9753 2.6463 2.1562 0.0000
H 25 1.5763 2.9753 3.6918 2.9532 2.6463 0.7971
H 26 2.3438 3.4440 4.2097 3.0556 2.9499 1.5278
H 27 3.0000 3.6945 4.4883 2.9499 3.0557 2.1652
H 28 3.6945 3.0000 3.7118 1.5278 2.1652 3.0557
H 29 3.4440 2.3438 3.0000 0.7846 1.5278 2.9499
H 30 2.9499 1.5278 0.7846 3.0000 2.3438 3.4440
H 31 3.0557 2.1652 1.5278 3.7118 3.0000 3.6945
H 32 2.1652 3.0557 2.9499 4.4883 3.6945 3.0000
H 33 1.5278 2.9499 3.0556 4.2097 3.4440 2.3438
H 34 3.4598 3.6998 4.4927 2.6463 2.9532 2.6464
H 35 3.6998 3.4598 4.2226 2.1562 2.6464 2.9532
H 36 4.5678 2.4232 2.0296 2.7382 2.6730 4.7050
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.7846 0.0000
H 27 1.5278 0.7971 0.0000
H 28 2.9499 2.6463 2.1562 0.0000
H 29 3.0556 2.9532 2.6463 0.7971 0.0000
H 30 4.2097 4.8005 5.1528 4.4926 3.7846 0.0000
H 31 4.4883 5.1528 5.5972 5.1652 4.4926 0.7971
H 32 3.7118 4.4926 5.1652 5.5972 5.1528 2.6463
H 33 3.0000 3.7846 4.4926 5.1528 4.8005 2.9532
H 34 2.1562 1.5279 0.7848 1.5278 2.1652 5.2160
H 35 2.6463 2.1652 1.5278 0.7848 1.5279 4.9853
H 36 5.2945 5.6198 5.6511 4.1161 3.3238 2.2971
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 2.1562 0.0000
H 33 2.6463 0.7971 0.0000
H 34 5.7504 5.5990 4.9853 0.0000
H 35 5.5990 5.7504 5.2160 0.7970 0.0000
H 36 3.0109 4.9049 5.0804 5.3838 4.8419 0.0000
ATOMIC CHARGES
Cl 1 -0.0222247704
Cl 2 -0.1453996612
O 3 -0.2567361613
N 4 -0.2992830178
N 5 -0.2881960313
C 6 0.0132559990
C 7 -0.0213718730
C 8 -0.0213718730
C 9 -0.0008318269
C 10 -0.0008318269
C 11 -0.0401531451
C 12 -0.0401531451
C 13 0.0171752498
C 14 0.0171752498
C 15 -0.0507430235
C 16 0.3087917075
H 17 0.0463435128
H 18 0.0295450934
H 19 0.0295450934
H 20 0.0295450934
H 21 0.0295450934
H 22 0.0426580795
H 23 0.0426580795
H 24 0.0426580795
H 25 0.0426580795
H 26 0.0277565115
H 27 0.0277565115
H 28 0.0277565115
H 29 0.0277565115
H 30 0.0465252668
H 31 0.0465252668
H 32 0.0465252668
H 33 0.0465252668
H 34 0.0266075852
H 35 0.0266075852
H 36 0.1453996612
BOND ANGLES
9 4 6 C3 N3 C3 120.001
4 6 7 N3 C3 C3 120.001
4 6 8 N3 C3 C3 120.001
4 6 17 N3 C3 HC 59.998
10 4 6 C3 N3 C3 120.001
4 6 7 N3 C3 C3 120.001
4 6 8 N3 C3 C3 120.001
4 6 17 N3 C3 HC 59.998
6 4 9 C3 N3 C3 120.001
4 9 12 N3 C3 C3 120.001
4 9 24 N3 C3 HC 80.004
4 9 25 N3 C3 HC 160.002
10 4 9 C3 N3 C3 119.999
4 9 12 N3 C3 C3 120.001
4 9 24 N3 C3 HC 80.004
4 9 25 N3 C3 HC 160.002
6 4 10 C3 N3 C3 120.001
4 10 11 N3 C3 C3 120.001
4 10 22 N3 C3 HC 160.002
4 10 23 N3 C3 HC 80.004
9 4 10 C3 N3 C3 119.999
4 10 11 N3 C3 C3 120.001
4 10 22 N3 C3 HC 160.002
4 10 23 N3 C3 HC 80.004
14 5 13 C3 Nam C3 119.999
5 13 30 Nam C3 HC 160.002
5 13 31 Nam C3 HC 80.004
16 5 13 C2 Nam C3 120.001
5 13 30 Nam C3 HC 160.002
5 13 31 Nam C3 HC 80.004
13 5 14 C3 Nam C3 119.999
5 14 32 Nam C3 HC 80.004
5 14 33 Nam C3 HC 160.002
16 5 14 C2 Nam C3 120.001
5 14 32 Nam C3 HC 80.004
5 14 33 Nam C3 HC 160.002
13 5 16 C3 Nam C2 120.001
14 5 16 C3 Nam C2 120.001
8 6 7 C3 C3 C3 119.999
6 7 13 C3 C3 C3 120.001
6 7 20 C3 C3 HC 80.004
6 7 21 C3 C3 HC 160.002
17 6 7 HC C3 C3 179.974
6 7 13 C3 C3 C3 120.001
6 7 20 C3 C3 HC 80.004
6 7 21 C3 C3 HC 160.002
7 6 8 C3 C3 C3 119.999
6 8 14 C3 C3 C3 120.001
6 8 18 C3 C3 HC 160.002
6 8 19 C3 C3 HC 80.004
17 6 8 HC C3 C3 60.002
6 8 14 C3 C3 C3 120.001
6 8 18 C3 C3 HC 160.002
6 8 19 C3 C3 HC 80.004
7 6 17 C3 C3 HC 179.974
8 6 17 C3 C3 HC 60.002
20 7 13 HC C3 C3 159.996
7 13 30 C3 C3 HC 79.997
7 13 31 C3 C3 HC 159.996
21 7 13 HC C3 C3 79.997
7 13 30 C3 C3 HC 79.997
7 13 31 C3 C3 HC 159.996
13 7 20 C3 C3 HC 159.996
21 7 20 HC C3 HC 79.999
13 7 21 C3 C3 HC 79.997
20 7 21 HC C3 HC 79.999
18 8 14 HC C3 C3 79.997
8 14 32 C3 C3 HC 159.996
8 14 33 C3 C3 HC 79.997
19 8 14 HC C3 C3 159.996
8 14 32 C3 C3 HC 159.996
8 14 33 C3 C3 HC 79.997
14 8 18 C3 C3 HC 79.997
19 8 18 HC C3 HC 79.999
14 8 19 C3 C3 HC 159.996
18 8 19 HC C3 HC 79.999
24 9 12 HC C3 C3 159.996
9 12 15 C3 C3 C3 120.001
9 12 26 C3 C3 HC 79.997
9 12 27 C3 C3 HC 159.996
25 9 12 HC C3 C3 79.997
9 12 15 C3 C3 C3 120.001
9 12 26 C3 C3 HC 79.997
9 12 27 C3 C3 HC 159.996
12 9 24 C3 C3 HC 159.996
25 9 24 HC C3 HC 79.999
12 9 25 C3 C3 HC 79.997
24 9 25 HC C3 HC 79.999
22 10 11 HC C3 C3 79.997
10 11 15 C3 C3 C3 120.001
10 11 28 C3 C3 HC 159.996
10 11 29 C3 C3 HC 79.997
23 10 11 HC C3 C3 159.996
10 11 15 C3 C3 C3 120.001
10 11 28 C3 C3 HC 159.996
10 11 29 C3 C3 HC 79.997
11 10 22 C3 C3 HC 79.997
23 10 22 HC C3 HC 79.999
11 10 23 C3 C3 HC 159.996
22 10 23 HC C3 HC 79.999
28 11 15 HC C3 C3 80.004
11 15 34 C3 C3 HC 159.996
11 15 35 C3 C3 HC 80.006
29 11 15 HC C3 C3 160.002
11 15 34 C3 C3 HC 159.996
11 15 35 C3 C3 HC 80.006
15 11 28 C3 C3 HC 80.004
29 11 28 HC C3 HC 79.999
15 11 29 C3 C3 HC 160.002
28 11 29 HC C3 HC 79.999
26 12 15 HC C3 C3 160.002
12 15 34 C3 C3 HC 80.006
12 15 35 C3 C3 HC 159.996
27 12 15 HC C3 C3 80.004
12 15 34 C3 C3 HC 80.006
12 15 35 C3 C3 HC 159.996
15 12 26 C3 C3 HC 160.002
27 12 26 HC C3 HC 79.999
15 12 27 C3 C3 HC 80.004
26 12 27 HC C3 HC 79.999
31 13 30 HC C3 HC 79.999
30 13 31 HC C3 HC 79.999
33 14 32 HC C3 HC 79.999
32 14 33 HC C3 HC 79.999
35 15 34 HC C3 HC 79.990
34 15 35 HC C3 HC 79.990
TORSION ANGLES
9 4 6 7 179.974
9 4 6 8 0.026
9 4 6 17 0.026
10 4 6 7 0.026
10 4 6 8 179.974
10 4 6 17 179.974
6 4 9 12 179.974
6 4 9 24 0.026
6 4 9 25 0.026
10 4 9 12 0.026
10 4 9 24 179.974
10 4 9 25 179.974
6 4 10 11 179.974
6 4 10 22 0.026
6 4 10 23 0.026
9 4 10 11 0.026
9 4 10 22 179.974
9 4 10 23 179.974
14 5 13 7 0.026
14 5 13 30 179.974
14 5 13 31 179.974
16 5 13 7 179.974
16 5 13 30 0.026
16 5 13 31 0.026
13 5 14 8 0.026
13 5 14 32 179.974
13 5 14 33 179.974
16 5 14 8 179.974
16 5 14 32 0.026
16 5 14 33 0.026
13 5 16 1 0.026
13 5 16 3 179.974
14 5 16 1 179.974
14 5 16 3 0.026
4 6 7 13 179.974
4 6 7 20 0.026
4 6 7 21 0.026
8 6 7 13 0.026
8 6 7 20 179.974
8 6 7 21 179.974
17 6 7 13 179.974
17 6 7 20 0.026
17 6 7 21 0.026
4 6 8 14 179.974
4 6 8 18 0.026
4 6 8 19 0.026
7 6 8 14 0.026
7 6 8 18 179.974
7 6 8 19 179.974
17 6 8 14 179.974
17 6 8 18 0.026
17 6 8 19 0.026
6 7 13 5 0.026
6 7 13 30 179.974
6 7 13 31 179.974
20 7 13 5 179.974
20 7 13 30 0.026
20 7 13 31 0.026
21 7 13 5 179.974
21 7 13 30 0.026
21 7 13 31 0.026
6 8 14 5 0.026
6 8 14 32 179.974
6 8 14 33 179.974
18 8 14 5 179.974
18 8 14 32 0.026
18 8 14 33 0.026
19 8 14 5 179.974
19 8 14 32 0.026
19 8 14 33 0.026
4 9 12 15 0.026
4 9 12 26 179.974
4 9 12 27 179.974
24 9 12 15 179.974
24 9 12 26 0.026
24 9 12 27 0.026
25 9 12 15 179.974
25 9 12 26 0.026
25 9 12 27 0.026
4 10 11 15 0.026
4 10 11 28 179.974
4 10 11 29 179.974
22 10 11 15 179.974
22 10 11 28 0.026
22 10 11 29 0.026
23 10 11 15 179.974
23 10 11 28 0.026
23 10 11 29 0.026
10 11 15 12 0.026
10 11 15 34 179.974
10 11 15 35 179.974
28 11 15 12 179.974
28 11 15 34 0.026
28 11 15 35 0.026
29 11 15 12 179.974
29 11 15 34 0.026
29 11 15 35 0.026
9 12 15 11 0.026
9 12 15 34 179.974
9 12 15 35 179.974
26 12 15 11 179.974
26 12 15 34 0.026
26 12 15 35 0.026
27 12 15 11 179.974
27 12 15 34 0.026
27 12 15 35 0.026
|