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1-Benzyl-3-carbomethoxy-4-piperidone hydrochloride |
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ID: API-9488 CAS:3939-01-3 Supplier:APIchem SMILES:Cl.O=C1C(CN(CC1)Cc1ccccc1)C(=O)OC ChemMol.com FORMULA: C14H18ClNO3
MASS: 283.7506
EXACT MASS: 283.0975211
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 O 4 N 5 C 6
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Cl 1 0.0000
O 2 9.1676 0.0000
O 3 7.7998 2.9999 0.0000
O 4 9.1549 1.7320 1.7320 0.0000
N 5 6.1907 3.0000 2.9999 3.4641 0.0000
C 6 6.6203 2.6457 2.0000 2.6457 1.0000 0.0000
C 7 7.6203 1.7320 1.7320 1.7320 1.7320 1.0000
C 8 6.8601 2.6458 3.6055 3.6056 1.0001 1.7321
C 9 7.8295 1.7321 3.4641 3.0000 1.7321 2.0000
C 10 8.1734 1.0000 2.6457 2.0000 2.0000 1.7320
C 11 5.2043 4.0000 3.6055 4.3589 1.0000 1.7320
C 12 8.1592 2.0000 1.0000 1.0000 2.6457 1.7320
C 13 4.9579 4.5826 4.5826 5.1962 1.7321 2.6458
C 14 5.7721 4.3589 5.0000 5.2915 2.0000 3.0000
C 15 4.0424 5.5678 5.2915 6.0828 2.6458 3.4641
C 16 5.8149 5.1962 6.0000 6.2450 3.0000 4.0000
C 17 4.1033 6.2450 6.2450 6.9282 3.4641 4.3589
C 18 5.0570 6.0828 6.5574 7.0000 3.6056 4.5826
C 19 8.5053 3.6055 1.0001 2.0000 4.0000 3.0000
H 20 6.7496 2.8113 1.4331 2.4059 1.5968 0.6200
H 21 6.0391 3.2657 2.1943 3.1512 1.0812 0.6200
H 22 8.2403 1.2346 1.8396 1.2346 2.2901 1.6200
H 23 6.3635 3.2657 4.0023 4.1712 1.0813 2.0295
H 24 7.1462 2.8113 4.1712 4.0023 1.5968 2.3451
H 25 7.8893 2.1829 4.0760 3.5888 2.0295 2.5068
H 26 8.4455 1.4156 3.7220 2.9561 2.3451 2.5068
H 27 5.2376 3.9399 3.1102 4.0506 1.0812 1.4155
H 28 4.5943 4.5875 3.8981 4.8281 1.5967 2.1829
H 29 6.3285 3.7980 4.7206 4.8399 1.7733 2.7431
H 30 3.5425 5.8193 5.2100 6.1648 2.8292 3.5191
H 31 6.3917 5.2330 6.3327 6.4221 3.3533 4.3433
H 32 3.6541 6.8428 6.7055 7.4716 4.0131 4.8708
H 33 5.2445 6.6018 7.1724 7.5792 4.2100 5.1927
H 34 8.9373 3.1879 1.1766 1.4956 4.0477 3.0634
H 35 8.9709 4.0601 1.6200 2.3716 4.6200 3.6200
H 36 8.0979 4.0750 1.1767 2.5558 4.0478 3.0634
H 37 1.0000 9.1202 8.0726 9.2957 6.1204 6.6854
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.7321 1.0000 0.0000
C 10 1.0000 1.7321 1.0001 0.0000
C 11 2.6457 1.7321 2.6458 3.0000 0.0000
C 12 1.0000 3.0000 2.6458 1.7320 3.4641 0.0000
C 13 3.4641 2.0000 3.0000 3.6056 1.0001 4.3589
C 14 3.6056 1.7320 2.6457 3.4641 1.7321 4.5826
C 15 4.3589 3.0000 4.0000 4.5826 1.7321 5.1962
C 16 4.5826 2.6457 3.4641 4.3589 2.6458 5.5677
C 17 5.1962 3.6055 4.5826 5.2915 2.6458 6.0828
C 18 5.2915 3.4641 4.3589 5.1962 3.0000 6.2450
C 19 2.6458 4.5826 4.3590 3.4641 4.5826 1.7321
H 20 1.0812 2.3452 2.5069 2.0295 2.1829 1.4155
H 21 1.5967 2.0295 2.5068 2.3451 1.4155 2.1829
H 22 0.6200 2.3716 1.8397 0.8743 3.2380 0.8743
H 23 2.5068 0.6200 1.5967 2.3451 1.4156 3.4977
H 24 2.5068 0.6199 1.0812 2.0295 2.1829 3.4977
H 25 2.3451 1.0812 0.6199 1.5968 2.8113 3.2656
H 26 2.0295 1.5967 0.6200 1.0813 3.2657 2.8113
H 27 2.4059 2.0295 2.8113 2.9560 0.6199 3.1021
H 28 3.1512 2.3451 3.2657 3.5889 0.6200 3.8917
H 29 3.2069 1.2346 2.0699 2.9436 1.8397 4.2029
H 30 4.4726 3.3533 4.3433 4.8212 1.8397 5.2330
H 31 4.8212 2.8291 3.5191 4.4726 3.1408 5.8193
H 32 5.7415 4.2100 5.1927 5.8809 3.1408 6.6018
H 33 5.8808 4.0130 4.8707 5.7415 3.6200 6.8428
H 34 2.5121 4.5068 4.1518 3.1995 4.7390 1.5201
H 35 3.2380 5.1928 4.9340 4.0130 5.1927 2.2901
H 36 2.9083 4.7391 4.6403 3.8121 4.5067 2.1115
H 37 7.6769 6.6681 7.6618 8.1203 5.1204 8.3169
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 1.0000 1.7320 0.0000
C 16 1.7320 1.0000 2.0000 0.0000
C 17 1.7320 2.0000 1.0000 1.7320 0.0000
C 18 2.0000 1.7320 1.7320 1.0000 1.0000 0.0000
C 19 5.5678 6.0000 6.2450 7.0000 7.2111 7.5499
H 20 3.1513 3.5889 3.8918 4.5875 4.8282 5.1245
H 21 2.4059 2.9561 3.1022 3.9399 4.0507 4.3997
H 22 4.0131 4.0601 4.9340 5.0104 5.7415 5.7745
H 23 1.4332 1.1266 2.4267 2.0783 2.9898 2.8556
H 24 2.1943 1.6279 3.1671 2.3875 3.6167 3.3039
H 25 2.9560 2.4059 3.9399 3.1021 4.3997 4.0506
H 26 3.5889 3.1512 4.5875 3.8917 5.1245 4.8281
H 27 1.5968 2.3451 2.1829 3.2656 3.1512 3.5888
H 28 1.0813 2.0295 1.4156 2.8113 2.4059 2.9561
H 29 1.4158 0.6200 2.2901 1.4158 2.6200 2.2901
H 30 1.4158 2.2901 0.6201 2.6200 1.4158 2.2901
H 31 2.2900 1.4157 2.6199 0.6200 2.2900 1.4158
H 32 2.2901 2.6200 1.4158 2.2901 0.6200 1.4158
H 33 2.6199 2.2900 2.2900 1.4158 1.4157 0.6200
H 34 5.6972 6.0320 6.4446 7.0274 7.3846 7.6458
H 35 6.1810 6.6200 6.8429 7.6200 7.8144 8.1660
H 36 5.5056 6.0320 6.1023 7.0274 7.0878 7.5041
H 37 4.6886 5.3840 3.7071 5.2679 3.5365 4.4171
C 19 H 20 H 21 H 22 H 23 H 24
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C 19 0.0000
H 20 2.4267 0.0000
H 21 3.1671 0.7971 0.0000
H 22 2.6009 1.6309 2.2128 0.0000
H 23 4.9969 2.6463 2.1561 2.9379 0.0000
H 24 5.1331 2.9532 2.6462 2.7883 0.7971 0.0000
H 25 4.9779 3.0556 2.9498 2.4530 1.5278 0.7846
H 26 4.5430 2.9499 3.0556 1.9445 2.1652 1.5278
H 27 4.0631 1.7321 0.9350 3.0231 1.8727 2.5702
H 28 4.8385 2.5292 1.7320 3.7599 1.9785 2.7656
H 29 5.7153 3.3573 2.8258 3.6056 0.7184 1.0202
H 30 6.1257 3.8654 3.0690 5.0728 2.8284 3.6052
H 31 7.3297 4.9496 4.3561 5.1927 2.3361 2.4458
H 32 7.6541 5.3075 4.5177 6.3006 3.5973 4.2354
H 33 8.1660 5.7400 5.0188 6.3492 3.4161 3.7988
H 34 0.6200 2.5565 3.3424 2.3258 4.9773 5.0165
H 35 0.6200 3.0447 3.7774 3.1408 5.6144 5.7360
H 36 0.6200 2.4516 3.1078 2.9814 5.0924 5.3199
H 37 8.8546 6.9025 6.1450 8.2927 6.1215 6.8738
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.7971 0.0000
H 27 3.0944 3.4207 0.0000
H 28 3.4207 3.8856 0.7971 0.0000
H 29 1.7906 2.5480 2.3980 2.2860 0.0000
H 30 4.3562 4.9496 2.1355 1.3414 2.8059 0.0000
H 31 3.0690 3.8653 3.7573 3.3699 1.6199 3.2400
H 32 5.0188 5.7400 3.5956 2.8161 3.2400 1.6200
H 33 4.5177 5.3074 4.2079 3.5650 2.8059 2.8059
H 34 4.7701 4.2565 4.2696 5.0622 5.6906 6.3814
H 35 5.5539 5.0842 4.6637 5.4322 6.3328 6.7055
H 36 5.2512 4.8916 3.9441 4.6867 5.8065 5.9242
H 37 7.6434 8.2647 5.2714 4.5460 5.9766 3.3204
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 2.8059 0.0000
H 33 1.6200 1.6199 0.0000
H 34 7.3104 7.8602 8.2548 0.0000
H 35 7.9481 8.2482 8.7828 0.8768 0.0000
H 36 7.4010 7.4937 8.1237 1.2399 0.8768 0.0000
H 37 5.8067 3.0038 4.5132 9.2367 9.3602 8.5004
H 37
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H 37 0.0000
ATOMIC CHARGES
Cl 1 -0.1453996612
O 2 -0.2964497119
O 3 -0.4674101740
O 4 -0.2500216061
N 5 -0.2965634862
C 6 0.0190004646
C 7 0.1269998138
C 8 0.0059485643
C 9 0.0194863430
C 10 0.1494962664
C 11 0.0240844015
C 12 0.3184443215
C 13 -0.0333617498
C 14 -0.0573431683
C 15 -0.0573431683
C 16 -0.0614605279
C 17 -0.0614605279
C 18 -0.0617406695
C 19 0.0816771683
H 20 0.0438762669
H 21 0.0438762669
H 22 0.0504526349
H 23 0.0430674826
H 24 0.0430674826
H 25 0.0354272699
H 26 0.0354272699
H 27 0.0475638561
H 28 0.0475638561
H 29 0.0620699700
H 30 0.0620699700
H 31 0.0617669589
H 32 0.0617669589
H 33 0.0617583596
H 34 0.0660876144
H 35 0.0660876144
H 36 0.0660876144
H 37 0.1453996612
BOND ANGLES
19 3 12 C3 O3 C2 120.001
12 3 19 C2 O3 C3 120.001
3 19 34 O3 C3 HC 89.996
3 19 35 O3 C3 HC 179.974
3 19 36 O3 C3 HC 90.004
8 5 6 C3 N3 C3 120.001
5 6 7 N3 C3 C3 120.001
5 6 20 N3 C3 HC 160.002
5 6 21 N3 C3 HC 79.995
11 5 6 C3 N3 C3 120.001
5 6 7 N3 C3 C3 120.001
5 6 20 N3 C3 HC 160.002
5 6 21 N3 C3 HC 79.995
6 5 8 C3 N3 C3 120.001
5 8 9 N3 C3 C3 119.998
5 8 23 N3 C3 HC 79.998
5 8 24 N3 C3 HC 160.007
11 5 8 C3 N3 C3 119.998
5 8 9 N3 C3 C3 119.998
5 8 23 N3 C3 HC 79.998
5 8 24 N3 C3 HC 160.007
6 5 11 C3 N3 C3 120.001
5 11 13 N3 C3 Car 119.998
5 11 27 N3 C3 HC 79.995
5 11 28 N3 C3 HC 160.004
8 5 11 C3 N3 C3 119.998
5 11 13 N3 C3 Car 119.998
5 11 27 N3 C3 HC 79.995
5 11 28 N3 C3 HC 160.004
20 6 7 HC C3 C3 79.997
6 7 10 C3 C3 C2 120.001
6 7 12 C3 C3 C2 120.001
6 7 22 C3 C3 HC 179.974
21 6 7 HC C3 C3 160.004
6 7 10 C3 C3 C2 120.001
6 7 12 C3 C3 C2 120.001
6 7 22 C3 C3 HC 179.974
7 6 20 C3 C3 HC 79.997
21 6 20 HC C3 HC 80.007
7 6 21 C3 C3 HC 160.004
20 6 21 HC C3 HC 80.007
12 7 10 C2 C3 C2 119.999
22 7 10 HC C3 C2 59.999
10 7 12 C2 C3 C2 119.999
22 7 12 HC C3 C2 59.999
10 7 22 C2 C3 HC 59.999
12 7 22 C2 C3 HC 59.999
23 8 9 HC C3 C3 160.004
8 9 10 C3 C3 C2 119.998
8 9 25 C3 C3 HC 79.995
8 9 26 C3 C3 HC 160.004
24 8 9 HC C3 C3 79.995
8 9 10 C3 C3 C2 119.998
8 9 25 C3 C3 HC 79.995
8 9 26 C3 C3 HC 160.004
9 8 23 C3 C3 HC 160.004
24 8 23 HC C3 HC 80.009
9 8 24 C3 C3 HC 79.995
23 8 24 HC C3 HC 80.009
25 9 10 HC C3 C2 160.007
26 9 10 HC C3 C2 79.998
10 9 25 C2 C3 HC 160.007
26 9 25 HC C3 HC 80.009
10 9 26 C2 C3 HC 79.998
25 9 26 HC C3 HC 80.009
27 11 13 HC C3 Car 160.007
11 13 14 C3 Car Car 120.001
11 13 15 C3 Car Car 119.998
28 11 13 HC C3 Car 79.998
11 13 14 C3 Car Car 120.001
11 13 15 C3 Car Car 119.998
13 11 27 Car C3 HC 160.007
28 11 27 HC C3 HC 80.009
13 11 28 Car C3 HC 79.998
27 11 28 HC C3 HC 80.009
15 13 14 Car Car Car 120.001
13 14 16 Car Car Car 119.999
13 14 29 Car Car HC 120.001
14 13 15 Car Car Car 120.001
13 15 17 Car Car Car 120.001
13 15 30 Car Car HC 119.997
29 14 16 HC Car Car 120.001
14 16 18 Car Car Car 120.001
14 16 31 Car Car HC 119.998
16 14 29 Car Car HC 120.001
30 15 17 HC Car Car 120.002
15 17 18 Car Car Car 119.999
15 17 32 Car Car HC 120.001
17 15 30 Car Car HC 120.002
31 16 18 HC Car Car 120.002
16 18 33 Car Car HC 120.002
18 16 31 Car Car HC 120.002
32 17 18 HC Car Car 120.001
17 18 33 Car Car HC 119.998
18 17 32 Car Car HC 120.001
35 19 34 HC C3 HC 90.000
36 19 34 HC C3 HC 179.974
34 19 35 HC C3 HC 90.000
36 19 35 HC C3 HC 90.000
34 19 36 HC C3 HC 179.974
35 19 36 HC C3 HC 90.000
TORSION ANGLES
19 3 12 4 0.026
19 3 12 7 179.974
12 3 19 34 0.026
12 3 19 35 0.026
12 3 19 36 179.974
8 5 6 7 0.026
8 5 6 20 179.974
8 5 6 21 179.974
11 5 6 7 179.974
11 5 6 20 0.026
11 5 6 21 0.026
6 5 8 9 0.026
6 5 8 23 179.974
6 5 8 24 179.974
11 5 8 9 179.974
11 5 8 23 0.026
11 5 8 24 0.026
6 5 11 13 179.974
6 5 11 27 0.026
6 5 11 28 0.026
8 5 11 13 0.026
8 5 11 27 179.974
8 5 11 28 179.974
5 6 7 10 0.026
5 6 7 12 179.974
5 6 7 22 180.000
20 6 7 10 179.974
20 6 7 12 0.026
20 6 7 22 180.000
21 6 7 10 179.974
21 6 7 12 0.026
21 6 7 22 180.000
6 7 10 2 179.974
6 7 10 9 0.026
12 7 10 2 0.026
12 7 10 9 179.974
22 7 10 2 0.026
22 7 10 9 179.974
6 7 12 3 0.026
6 7 12 4 179.974
10 7 12 3 179.974
10 7 12 4 0.026
22 7 12 3 179.974
22 7 12 4 0.026
5 8 9 10 0.026
5 8 9 25 179.974
5 8 9 26 179.974
23 8 9 10 179.974
23 8 9 25 0.026
23 8 9 26 0.026
24 8 9 10 179.974
24 8 9 25 0.026
24 8 9 26 0.026
8 9 10 2 179.974
8 9 10 7 0.026
25 9 10 2 0.026
25 9 10 7 179.974
26 9 10 2 0.026
26 9 10 7 179.974
5 11 13 14 0.026
5 11 13 15 179.974
27 11 13 14 179.974
27 11 13 15 0.026
28 11 13 14 179.974
28 11 13 15 0.026
11 13 14 16 179.974
11 13 14 29 0.026
15 13 14 16 0.026
15 13 14 29 179.974
11 13 15 17 179.974
11 13 15 30 0.026
14 13 15 17 0.026
14 13 15 30 179.974
13 14 16 18 0.026
13 14 16 31 179.974
29 14 16 18 179.974
29 14 16 31 0.026
13 15 17 18 0.026
13 15 17 32 179.974
30 15 17 18 179.974
30 15 17 32 0.026
14 16 18 17 0.026
14 16 18 33 179.974
31 16 18 17 179.974
31 16 18 33 0.026
15 17 18 16 0.026
15 17 18 33 179.974
32 17 18 16 179.974
32 17 18 33 0.026
CHIRAL ATOMS
N 5 is chiral: counterclockwise
C 7 is chiral: counterclockwise
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