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1-Benzyl-3-piperidinol hydrochloride |
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ID: API-28722 CAS:105973-51-1 Supplier:APIchem SMILES:O[C@H]1C[NH+](CCC1)Cc1ccccc1 ChemMol.com FORMULA: C12H18NO
MASS: 192.2774
EXACT MASS: 192.1388392
TOTAL CHARGE: 1
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 2.6456 0.0000
C 3 1.7320 1.0000 0.0000
C 4 3.0000 1.0001 1.7321 0.0000
C 5 1.0000 1.7320 0.9999 2.0000 0.0000
C 6 2.6458 1.7320 2.0000 0.9999 1.7321 0.0000
C 7 1.7320 1.9999 1.7320 1.7320 1.0000 1.0001
C 8 3.1196 1.0001 1.4143 1.9320 2.3941 2.7321
C 9 4.1143 1.7321 2.3942 2.3942 3.3460 3.3460
C 10 4.7602 2.6458 3.1196 3.3859 4.1143 4.3197
C 11 4.6251 2.0000 2.9093 2.2361 3.7320 3.2348
C 12 5.7319 3.4641 4.0576 4.0576 5.0390 5.0390
C 13 5.6203 3.0000 3.8982 3.1623 4.7320 4.1467
C 14 6.1089 3.6055 4.3813 3.9664 5.3031 4.9658
H 15 3.2566 0.6201 1.5679 1.1767 2.3520 2.1114
H 16 1.4155 1.5967 0.6200 2.3452 1.0812 2.5069
H 17 2.1829 1.0812 0.6201 2.0295 1.5967 2.5068
H 18 3.4977 1.0813 2.0295 0.6201 2.5068 1.5967
H 19 3.4977 1.5968 2.3452 0.6200 2.5069 1.0812
H 20 0.8743 2.2900 1.6199 2.3715 0.6200 1.8397
H 21 3.2657 2.0296 2.5069 1.0812 2.3452 0.6200
H 22 2.8113 2.3451 2.5068 1.5967 2.0295 0.6201
H 23 2.1829 2.5068 2.3451 2.0295 1.5968 1.0813
H 24 1.4156 2.5068 2.0295 2.3451 1.0813 1.5968
H 25 2.5809 1.0812 0.9736 2.0797 1.9704 2.6944
H 26 3.3511 1.5968 1.7680 2.5501 2.7666 3.3214
H 27 0.6200 3.1407 2.2900 3.3532 1.4158 2.8292
H 28 4.6386 2.8292 3.1085 3.6801 4.1059 4.5539
H 29 4.4116 1.7733 2.7584 1.7524 3.4639 2.7314
H 30 6.1672 4.0131 4.5353 4.6522 5.5290 5.6253
H 31 5.9983 3.3533 4.3028 3.3422 5.0705 4.2855
H 32 6.7280 4.2101 4.9995 4.5229 5.9157 5.5189
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.9093 0.0000
C 9 3.7320 1.0000 0.0000
C 10 4.6251 1.7320 1.0000 0.0000
C 11 3.8637 1.7320 1.0000 1.7320 0.0000
C 12 5.4640 2.6457 1.7320 1.0000 2.0000 0.0000
C 13 4.8365 2.6457 1.7320 2.0000 1.0000 1.7320
C 14 5.5548 2.9999 2.0000 1.7320 1.7320 1.0000
H 15 2.5558 0.8743 1.2347 2.2146 1.3800 2.9435
H 16 2.0295 1.7679 2.7667 3.3512 3.4070 4.3312
H 17 2.3451 0.9735 1.9704 2.5810 2.6530 3.5491
H 18 2.3451 1.7618 1.9705 2.9695 1.6512 3.5491
H 19 2.0296 2.4656 2.7667 3.7661 2.3878 4.3312
H 20 0.8743 3.0083 3.9481 4.7322 4.2802 5.6508
H 21 1.5968 3.0013 3.4558 4.4532 3.1606 5.0759
H 22 1.0813 3.3444 3.9641 4.9396 3.8155 5.6505
H 23 0.6201 3.4597 4.2258 5.1520 4.2498 5.9524
H 24 0.6200 3.3425 4.2258 5.0740 4.4334 5.9524
H 25 2.6530 0.6200 1.5968 2.1829 2.3451 3.1512
H 26 3.4070 0.6199 1.0812 1.4155 2.0295 2.4059
H 27 1.8396 3.6973 4.6840 5.3615 5.1385 6.3257
H 28 4.7324 1.8396 1.4158 0.6200 2.2901 1.4158
H 29 3.4532 1.8397 1.4158 2.2900 0.6200 2.6199
H 30 6.0090 3.1408 2.2901 1.4158 2.6200 0.6201
H 31 5.0632 3.1407 2.2901 2.6200 1.4158 2.2901
H 32 6.1423 3.6200 2.6200 2.2901 2.2901 1.4158
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
H 15 2.3800 3.0073 0.0000
H 16 4.3745 4.7657 2.1218 0.0000
H 17 3.6018 3.9689 1.4605 0.7971 0.0000
H 18 2.5505 3.3823 0.8924 2.6463 2.1561 0.0000
H 19 3.2058 4.0995 1.6344 2.9533 2.6463 0.7971
H 20 5.2780 5.8875 2.9055 1.6309 2.2128 2.9379
H 21 3.9905 4.8797 2.2546 3.0558 2.9499 1.5279
H 22 4.6997 5.5472 2.7299 2.9499 3.0557 2.1653
H 23 5.1912 5.9694 3.0132 2.6464 2.9532 2.6463
H 24 5.4166 6.1014 3.0941 2.1562 2.6463 2.9532
H 25 3.2657 3.5888 1.2868 1.1864 0.3984 2.0888
H 26 2.8113 2.9560 1.4766 1.9383 1.1864 2.3689
H 27 6.1379 6.6692 3.7598 2.0284 2.7806 3.8988
H 28 2.6200 2.2901 2.5086 3.2255 2.5158 3.3405
H 29 1.4157 2.2900 1.1972 3.3189 2.6344 1.1364
H 30 2.2901 1.4158 3.5191 4.7541 3.9930 4.1570
H 31 0.6200 1.4158 2.7430 4.8179 4.0687 2.7226
H 32 1.4158 0.6201 3.6055 5.3857 4.5887 3.9253
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.7884 0.0000
H 21 0.7847 2.4531 0.0000
H 22 1.5279 1.9445 0.7971 0.0000
H 23 2.1562 1.3135 1.5278 0.7846 0.0000
H 24 2.6464 0.5870 2.1653 1.5278 0.7971 0.0000
H 25 2.6770 2.5897 3.0772 3.2738 3.2472 2.9983
H 26 3.0847 3.3863 3.6152 3.9266 3.9838 3.7837
H 27 3.7875 1.0000 3.4355 2.8610 2.1355 1.3414
H 28 4.1255 4.7248 4.7609 5.1711 5.2954 5.1241
H 29 1.8105 3.9655 2.5929 3.2860 3.7816 4.0483
H 30 4.9429 6.1462 5.6816 6.2401 6.5147 6.4766
H 31 3.2696 5.5835 4.0419 4.7953 5.3571 5.6638
H 32 4.6117 6.4963 5.3960 6.0881 6.5398 6.6976
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 3.1789 3.9576 0.0000
H 28 2.1355 1.3414 5.2538 0.0000
H 29 2.3980 2.2860 4.8794 2.8059 0.0000
H 30 3.5956 2.8161 6.7720 1.6200 3.2400 0.0000
H 31 3.7574 3.3700 6.4858 3.2400 1.6199 2.8059
H 32 4.2080 3.5650 7.2864 2.8059 2.8059 1.6200
H 31 H 32
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H 31 0.0000
H 32 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.3865252937
N 2 0.2403200609
C 3 -0.0049544172
C 4 -0.0314045539
C 5 0.0950453999
C 6 -0.0099826123
C 7 -0.0170583711
C 8 -0.0058434636
C 9 -0.0028999709
C 10 -0.0535450615
C 11 -0.0535450615
C 12 -0.0613204951
C 13 -0.0613204951
C 14 -0.0617369616
H 15 0.2037703780
H 16 0.0840031376
H 17 0.0840031376
H 18 0.0814423177
H 19 0.0814423177
H 20 0.0646738895
H 21 0.0317593963
H 22 0.0317593963
H 23 0.0293738904
H 24 0.0293738904
H 25 0.0867110306
H 26 0.0867110306
H 27 0.2100286507
H 28 0.0622114367
H 29 0.0622114367
H 30 0.0617687929
H 31 0.0617687929
H 32 0.0617583743
BOND ANGLES
7 5 1 C3 C3 O3 119.999
5 1 27 C3 O3 HO 120.001
20 5 1 HC C3 O3 59.999
5 1 27 C3 O3 HO 120.001
4 2 3 C3 N3+ C3 120.001
2 3 5 N3+ C3 C3 120.001
2 3 16 N3+ C3 HC 159.993
2 3 17 N3+ C3 HC 79.992
8 2 3 C3 N3+ C3 90.003
2 3 5 N3+ C3 C3 120.001
2 3 16 N3+ C3 HC 159.993
2 3 17 N3+ C3 HC 79.992
15 2 3 HC N3+ C3 149.998
2 3 5 N3+ C3 C3 120.001
2 3 16 N3+ C3 HC 159.993
2 3 17 N3+ C3 HC 79.992
3 2 4 C3 N3+ C3 120.001
2 4 6 N3+ C3 C3 119.998
2 4 18 N3+ C3 HC 79.995
2 4 19 N3+ C3 HC 159.996
8 2 4 C3 N3+ C3 149.996
2 4 6 N3+ C3 C3 119.998
2 4 18 N3+ C3 HC 79.995
2 4 19 N3+ C3 HC 159.996
15 2 4 HC N3+ C3 90.001
2 4 6 N3+ C3 C3 119.998
2 4 18 N3+ C3 HC 79.995
2 4 19 N3+ C3 HC 159.996
3 2 8 C3 N3+ C3 90.003
2 8 9 N3+ C3 Car 120.001
2 8 25 N3+ C3 HC 79.990
2 8 26 N3+ C3 HC 159.999
4 2 8 C3 N3+ C3 149.996
2 8 9 N3+ C3 Car 120.001
2 8 25 N3+ C3 HC 79.990
2 8 26 N3+ C3 HC 159.999
15 2 8 HC N3+ C3 59.995
2 8 9 N3+ C3 Car 120.001
2 8 25 N3+ C3 HC 79.990
2 8 26 N3+ C3 HC 159.999
3 2 15 C3 N3+ HC 149.998
4 2 15 C3 N3+ HC 90.001
8 2 15 C3 N3+ HC 59.995
16 3 5 HC C3 C3 80.006
3 5 1 C3 C3 O3 120.001
3 5 7 C3 C3 C3 120.001
3 5 20 C3 C3 HC 179.974
17 3 5 HC C3 C3 160.007
3 5 1 C3 C3 O3 120.001
3 5 7 C3 C3 C3 120.001
3 5 20 C3 C3 HC 179.974
5 3 16 C3 C3 HC 80.006
17 3 16 HC C3 HC 80.001
5 3 17 C3 C3 HC 160.007
16 3 17 HC C3 HC 80.001
18 4 6 HC C3 C3 160.007
4 6 7 C3 C3 C3 119.998
4 6 21 C3 C3 HC 80.006
4 6 22 C3 C3 HC 160.007
19 4 6 HC C3 C3 80.006
4 6 7 C3 C3 C3 119.998
4 6 21 C3 C3 HC 80.006
4 6 22 C3 C3 HC 160.007
6 4 18 C3 C3 HC 160.007
19 4 18 HC C3 HC 80.001
6 4 19 C3 C3 HC 80.006
18 4 19 HC C3 HC 80.001
1 5 7 O3 C3 C3 119.999
5 7 23 C3 C3 HC 160.003
5 7 24 C3 C3 HC 80.006
20 5 7 HC C3 C3 59.999
5 7 23 C3 C3 HC 160.003
5 7 24 C3 C3 HC 80.006
1 5 20 O3 C3 HC 59.999
7 5 20 C3 C3 HC 59.999
21 6 7 HC C3 C3 159.996
6 7 23 C3 C3 HC 79.996
6 7 24 C3 C3 HC 159.993
22 6 7 HC C3 C3 79.995
6 7 23 C3 C3 HC 79.996
6 7 24 C3 C3 HC 159.993
7 6 21 C3 C3 HC 159.996
22 6 21 HC C3 HC 80.001
7 6 22 C3 C3 HC 79.995
21 6 22 HC C3 HC 80.001
24 7 23 HC C3 HC 79.997
23 7 24 HC C3 HC 79.997
25 8 9 HC C3 Car 160.009
8 9 10 C3 Car Car 119.999
8 9 11 C3 Car Car 120.001
26 8 9 HC C3 Car 80.000
8 9 10 C3 Car Car 119.999
8 9 11 C3 Car Car 120.001
9 8 25 Car C3 HC 160.009
26 8 25 HC C3 HC 80.009
9 8 26 Car C3 HC 80.000
25 8 26 HC C3 HC 80.009
11 9 10 Car Car Car 120.001
9 10 12 Car Car Car 119.999
9 10 28 Car Car HC 120.001
10 9 11 Car Car Car 120.001
9 11 13 Car Car Car 120.001
9 11 29 Car Car HC 120.002
28 10 12 HC Car Car 120.001
10 12 14 Car Car Car 120.001
10 12 30 Car Car HC 120.002
12 10 28 Car Car HC 120.001
29 11 13 HC Car Car 119.998
11 13 14 Car Car Car 119.999
11 13 31 Car Car HC 120.001
13 11 29 Car Car HC 119.998
30 12 14 HC Car Car 119.997
12 14 32 Car Car HC 119.997
14 12 30 Car Car HC 119.997
31 13 14 HC Car Car 120.001
13 14 32 Car Car HC 120.002
14 13 31 Car Car HC 120.001
TORSION ANGLES
3 5 1 27 179.974
7 5 1 27 0.026
20 5 1 27 0.026
4 2 3 5 0.026
4 2 3 16 179.974
4 2 3 17 179.974
8 2 3 5 179.974
8 2 3 16 0.026
8 2 3 17 0.026
15 2 3 5 179.974
15 2 3 16 0.026
15 2 3 17 0.026
3 2 4 6 0.026
3 2 4 18 179.974
3 2 4 19 179.974
8 2 4 6 179.974
8 2 4 18 0.026
8 2 4 19 0.026
15 2 4 6 179.974
15 2 4 18 0.026
15 2 4 19 0.026
3 2 8 9 179.974
3 2 8 25 0.026
3 2 8 26 0.026
4 2 8 9 0.026
4 2 8 25 179.974
4 2 8 26 179.974
15 2 8 9 0.026
15 2 8 25 179.974
15 2 8 26 179.974
2 3 5 1 179.974
2 3 5 7 0.026
2 3 5 20 180.000
16 3 5 1 0.026
16 3 5 7 179.974
16 3 5 20 180.000
17 3 5 1 0.026
17 3 5 7 179.974
17 3 5 20 180.000
2 4 6 7 0.026
2 4 6 21 179.974
2 4 6 22 179.974
18 4 6 7 179.974
18 4 6 21 0.026
18 4 6 22 0.026
19 4 6 7 179.974
19 4 6 21 0.026
19 4 6 22 0.026
1 5 7 6 179.974
1 5 7 23 0.026
1 5 7 24 0.026
3 5 7 6 0.026
3 5 7 23 179.974
3 5 7 24 179.974
20 5 7 6 179.974
20 5 7 23 0.026
20 5 7 24 0.026
4 6 7 5 0.026
4 6 7 23 179.974
4 6 7 24 179.974
21 6 7 5 179.974
21 6 7 23 0.026
21 6 7 24 0.026
22 6 7 5 179.974
22 6 7 23 0.026
22 6 7 24 0.026
2 8 9 10 179.974
2 8 9 11 0.026
25 8 9 10 0.026
25 8 9 11 179.974
26 8 9 10 0.026
26 8 9 11 179.974
8 9 10 12 179.974
8 9 10 28 0.026
11 9 10 12 0.026
11 9 10 28 179.974
8 9 11 13 179.974
8 9 11 29 0.026
10 9 11 13 0.026
10 9 11 29 179.974
9 10 12 14 0.026
9 10 12 30 179.974
28 10 12 14 179.974
28 10 12 30 0.026
9 11 13 14 0.026
9 11 13 31 179.974
29 11 13 14 179.974
29 11 13 31 0.026
10 12 14 13 0.026
10 12 14 32 179.974
30 12 14 13 179.974
30 12 14 32 0.026
11 13 14 12 0.026
11 13 14 32 179.974
31 13 14 12 179.974
31 13 14 32 0.026
CHIRAL ATOMS
N 2 is chiral: counterclockwise
C 5 is chiral: clockwise
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