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1-(5-Methyl-2-pyridinyl)piperazine |
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ID: API-28776 CAS:104395-86-0 Supplier:APIchem SMILES:N1(CCNCC1)c1ncc(cc1)C ChemMol.com FORMULA: C10H15N3
MASS: 177.2462
EXACT MASS: 177.1265975
INTERATOMIC DISTANCES
N 1 N 2 N 3 C 4 C 5 C 6
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N 1 0.0000
N 2 2.0000 0.0000
N 3 1.7320 3.6055 0.0000
C 4 1.0000 1.7320 2.6457 0.0000
C 5 1.0000 1.7320 2.0000 1.7320 0.0000
C 6 1.7320 1.0000 3.4641 1.0000 2.0000 0.0000
C 7 1.7320 1.0000 3.0000 2.0000 1.0000 1.7320
C 8 1.0000 3.0000 1.0000 1.7320 1.7320 2.6457
C 9 1.7320 3.6055 1.7320 2.0000 2.6457 3.0000
C 10 2.6457 4.5826 2.0000 3.0000 3.4641 4.0000
C 11 3.0000 5.0000 1.7320 3.6055 3.6055 4.5826
C 12 2.6457 4.5826 1.0000 3.4641 3.0000 4.3589
C 13 4.0000 6.0000 2.6457 4.5826 4.5826 5.5678
H 14 1.5968 2.0295 3.1512 0.6200 2.3451 1.0812
H 15 1.0812 2.3451 2.4059 0.6200 2.0294 1.5967
H 16 1.0813 2.3451 1.4332 2.0295 0.6200 2.5068
H 17 1.5968 2.0295 2.1944 2.3451 0.6200 2.5068
H 18 2.3451 1.0812 4.0760 1.5967 2.5067 0.6200
H 19 2.0295 1.5968 3.7220 1.0812 2.5068 0.6200
H 20 2.0295 1.5968 2.9561 2.5068 1.0812 2.3451
H 21 2.3451 1.0813 3.5889 2.5068 1.5967 2.0295
H 22 2.6200 0.6200 4.2100 2.2901 2.2901 1.4158
H 23 1.8396 3.4849 2.2900 1.7732 2.8291 2.7431
H 24 3.1407 5.0104 2.6199 3.3533 4.0130 4.3433
H 25 3.1408 5.0104 1.4158 4.0130 3.3533 4.8708
H 26 4.0478 6.0319 2.9083 4.5067 4.7390 5.5055
H 27 4.6200 6.6200 3.2380 5.1927 5.1927 6.1810
H 28 4.0478 6.0319 2.5121 4.7390 4.5067 5.6972
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.6457 0.0000
C 9 3.4641 1.0000 0.0000
C 10 4.3589 1.7320 1.0000 0.0000
C 11 4.5826 2.0000 1.7320 1.0000 0.0000
C 12 4.0000 1.7320 2.0000 1.7320 1.0000 0.0000
C 13 5.5678 3.0000 2.6457 1.7320 1.0000 1.7320
H 14 2.5068 2.1829 2.1944 3.1671 3.8982 3.8917
H 15 2.5067 1.4155 1.4332 2.4267 3.1102 3.1021
H 16 1.5967 1.4156 2.4059 3.1022 3.1102 2.4267
H 17 1.0812 2.1829 3.1512 3.8917 3.8982 3.1671
H 18 2.0294 3.2657 3.5889 4.5875 5.1957 4.9779
H 19 2.3451 2.8113 2.9561 3.9399 4.6339 4.5429
H 20 0.6200 2.8113 3.7220 4.5429 4.6339 3.9399
H 21 0.6200 3.2657 4.0761 4.9779 5.1957 4.5875
H 22 1.4158 3.6200 4.2100 5.1927 5.6200 5.1927
H 23 3.5191 1.4157 0.6200 1.4158 2.2900 2.6199
H 24 4.8707 2.2900 1.4158 0.6200 1.4157 2.2900
H 25 4.3433 2.2901 2.6200 2.2901 1.4158 0.6201
H 26 5.6972 3.0634 2.5121 1.5200 1.1766 2.1114
H 27 6.1810 3.6200 3.2380 2.2901 1.6200 2.2901
H 28 5.5055 3.0634 2.9083 2.1114 1.1766 1.5200
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 4.8385 0.0000
H 15 4.0630 0.7971 0.0000
H 16 4.0630 2.6463 2.1561 0.0000
H 17 4.8385 2.9532 2.6462 0.7971 0.0000
H 18 6.1774 1.5278 2.1652 3.0556 2.9498 0.0000
H 19 5.5908 0.7846 1.5278 2.9499 3.0556 0.7971
H 20 5.5908 3.0556 2.9498 1.5278 0.7846 2.6462
H 21 6.1774 2.9499 3.0556 2.1652 1.5278 2.1561
H 22 6.6200 2.4959 2.9097 2.9097 2.4959 1.2045
H 23 3.1407 1.7992 1.1541 2.7169 3.3946 3.2887
H 24 1.8396 3.4185 2.7467 3.6870 4.4690 4.9034
H 25 1.8397 4.4691 3.6870 2.7467 3.4185 5.4857
H 26 0.6200 4.6866 3.9441 4.2696 5.0623 6.0998
H 27 0.6200 5.4322 4.6637 4.6637 5.4322 6.7887
H 28 0.6200 5.0623 4.2696 3.9441 4.6866 6.3152
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.9532 0.0000
H 21 2.6463 0.7971 0.0000
H 22 1.9203 1.9203 1.2046 0.0000
H 23 2.5834 3.8678 4.1067 4.0601 0.0000
H 24 4.2029 5.0942 5.4857 5.6083 1.6200 0.0000
H 25 5.0943 4.2029 4.9034 5.6083 3.2400 2.8059
H 26 5.4599 5.7856 6.3152 6.6490 2.9170 1.4244
H 27 6.1910 6.1910 6.7888 7.2400 3.7058 2.2900
H 28 5.7856 5.4599 6.0998 6.6490 3.4624 2.3470
H 25 H 26 H 27 H 28
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H 25 0.0000
H 26 2.3470 0.0000
H 27 2.2901 0.8768 0.0000
H 28 1.4245 1.2400 0.8768 0.0000
ATOMIC CHARGES
N 1 -0.3127663091
N 2 -0.3130081478
N 3 -0.2400578795
C 4 0.0260644067
C 5 0.0260644067
C 6 0.0117337390
C 7 0.0117337390
C 8 0.1212929670
C 9 -0.0214470608
C 10 -0.0541582786
C 11 -0.0322199800
C 12 0.0325908784
C 13 -0.0382732843
H 14 0.0476562671
H 15 0.0476562671
H 16 0.0476562671
H 17 0.0476562671
H 18 0.0439366580
H 19 0.0439366580
H 20 0.0439366580
H 21 0.0439366580
H 22 0.1220462641
H 23 0.0651891213
H 24 0.0621713384
H 25 0.0832735602
H 26 0.0277996063
H 27 0.0277996063
H 28 0.0277996063
BOND ANGLES
5 1 4 C3 Npl C3 119.999
1 4 6 Npl C3 C3 120.001
1 4 14 Npl C3 HC 160.002
1 4 15 Npl C3 HC 79.995
8 1 4 Car Npl C3 120.001
1 4 6 Npl C3 C3 120.001
1 4 14 Npl C3 HC 160.002
1 4 15 Npl C3 HC 79.995
4 1 5 C3 Npl C3 119.999
1 5 7 Npl C3 C3 120.001
1 5 16 Npl C3 HC 80.004
1 5 17 Npl C3 HC 160.002
8 1 5 Car Npl C3 120.001
1 5 7 Npl C3 C3 120.001
1 5 16 Npl C3 HC 80.004
1 5 17 Npl C3 HC 160.002
4 1 8 C3 Npl Car 120.001
1 8 9 Npl Car Car 120.001
5 1 8 C3 Npl Car 120.001
1 8 9 Npl Car Car 120.001
7 2 6 C3 N3 C3 119.999
2 6 18 N3 C3 HC 79.995
2 6 19 N3 C3 HC 160.002
22 2 6 HC N3 C3 120.001
2 6 18 N3 C3 HC 79.995
2 6 19 N3 C3 HC 160.002
6 2 7 C3 N3 C3 119.999
2 7 20 N3 C3 HC 160.002
2 7 21 N3 C3 HC 80.004
22 2 7 HC N3 C3 120.001
2 7 20 N3 C3 HC 160.002
2 7 21 N3 C3 HC 80.004
6 2 22 C3 N3 HC 120.001
7 2 22 C3 N3 HC 120.001
12 3 8 Car Nar Car 120.001
3 8 9 Nar Car Car 119.999
8 3 12 Car Nar Car 120.001
3 12 25 Nar Car HC 119.997
14 4 6 HC C3 C3 79.997
4 6 18 C3 C3 HC 160.004
4 6 19 C3 C3 HC 79.997
15 4 6 HC C3 C3 160.004
4 6 18 C3 C3 HC 160.004
4 6 19 C3 C3 HC 79.997
6 4 14 C3 C3 HC 79.997
15 4 14 HC C3 HC 80.007
6 4 15 C3 C3 HC 160.004
14 4 15 HC C3 HC 80.007
16 5 7 HC C3 C3 159.996
5 7 20 C3 C3 HC 79.997
5 7 21 C3 C3 HC 159.996
17 5 7 HC C3 C3 79.997
5 7 20 C3 C3 HC 79.997
5 7 21 C3 C3 HC 159.996
7 5 16 C3 C3 HC 159.996
17 5 16 HC C3 HC 79.999
7 5 17 C3 C3 HC 79.997
16 5 17 HC C3 HC 79.999
19 6 18 HC C3 HC 80.007
18 6 19 HC C3 HC 80.007
21 7 20 HC C3 HC 79.999
20 7 21 HC C3 HC 79.999
23 9 10 HC Car Car 120.002
9 10 11 Car Car Car 120.001
9 10 24 Car Car HC 120.002
10 9 23 Car Car HC 120.002
24 10 11 HC Car Car 119.998
10 11 12 Car Car Car 119.999
10 11 13 Car Car C3 120.001
11 10 24 Car Car HC 119.998
13 11 12 C3 Car Car 120.001
11 12 25 Car Car HC 120.002
12 11 13 Car Car C3 120.001
11 13 26 Car C3 HC 90.000
11 13 27 Car C3 HC 179.974
11 13 28 Car C3 HC 90.000
27 13 26 HC C3 HC 90.000
28 13 26 HC C3 HC 179.974
26 13 27 HC C3 HC 90.000
28 13 27 HC C3 HC 90.000
26 13 28 HC C3 HC 179.974
27 13 28 HC C3 HC 90.000
TORSION ANGLES
5 1 4 6 0.026
5 1 4 14 179.974
5 1 4 15 179.974
8 1 4 6 179.974
8 1 4 14 0.026
8 1 4 15 0.026
4 1 5 7 0.026
4 1 5 16 179.974
4 1 5 17 179.974
8 1 5 7 179.974
8 1 5 16 0.026
8 1 5 17 0.026
4 1 8 3 179.974
4 1 8 9 0.026
5 1 8 3 0.026
5 1 8 9 179.974
7 2 6 4 0.026
7 2 6 18 179.974
7 2 6 19 179.974
22 2 6 4 179.974
22 2 6 18 0.026
22 2 6 19 0.026
6 2 7 5 0.026
6 2 7 20 179.974
6 2 7 21 179.974
22 2 7 5 179.974
22 2 7 20 0.026
22 2 7 21 0.026
12 3 8 1 179.974
12 3 8 9 0.026
8 3 12 11 0.026
8 3 12 25 179.974
1 4 6 2 0.026
1 4 6 18 179.974
1 4 6 19 179.974
14 4 6 2 179.974
14 4 6 18 0.026
14 4 6 19 0.026
15 4 6 2 179.974
15 4 6 18 0.026
15 4 6 19 0.026
1 5 7 2 0.026
1 5 7 20 179.974
1 5 7 21 179.974
16 5 7 2 179.974
16 5 7 20 0.026
16 5 7 21 0.026
17 5 7 2 179.974
17 5 7 20 0.026
17 5 7 21 0.026
1 8 9 10 179.974
1 8 9 23 0.026
3 8 9 10 0.026
3 8 9 23 179.974
8 9 10 11 0.026
8 9 10 24 179.974
23 9 10 11 179.974
23 9 10 24 0.026
9 10 11 12 0.026
9 10 11 13 179.974
24 10 11 12 179.974
24 10 11 13 0.026
10 11 12 3 0.026
10 11 12 25 179.974
13 11 12 3 179.974
13 11 12 25 0.026
10 11 13 26 0.026
10 11 13 27 180.000
10 11 13 28 179.974
12 11 13 26 179.974
12 11 13 27 180.000
12 11 13 28 0.026
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