|
[1,4']Bipiperidinyl-1'-carbonyl chloride |
|
|
|
ID: API-28898 CAS:103816-19-9 Supplier:APIchem SMILES:N1(C(=O)Cl)CCC(N2CCCCC2)CC1 ChemMol.com FORMULA: C11H19ClN2O
MASS: 230.7344
EXACT MASS: 230.1185909
INTERATOMIC DISTANCES
N 1 C 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 0.5318 0.0000
N 3 1.5908 2.1226 0.0000
C 4 1.0662 1.5980 0.5246 0.0000
C 5 0.9208 1.4080 0.9199 0.5375 0.0000
C 6 0.9220 1.4060 0.9167 0.5318 0.9241 0.0000
C 7 0.5282 0.9208 1.4033 0.9241 0.5318 1.0625
C 8 0.5375 0.9241 1.3998 0.9208 1.0662 0.5282
O 9 0.9241 0.5375 2.4365 1.9242 1.5980 1.8460
Cl 10 0.9250 0.5318 2.4352 1.9225 1.8458 1.5980
C 11 1.9182 2.4365 0.5375 0.9199 1.4125 1.0627
C 12 1.9145 2.4352 0.5318 0.9167 1.0627 1.4040
C 13 2.4352 2.9598 0.9250 1.4040 1.5944 1.8417
C 14 2.4365 2.9595 0.9241 1.4033 1.8440 1.5944
C 15 2.6606 3.1924 1.0698 1.5944 1.9212 1.9185
C 7 C 8 O 9 Cl 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.9220 0.0000
O 9 1.0662 1.4152 0.0000
Cl 10 1.4080 1.0698 0.9241 0.0000
C 11 1.8440 1.5908 2.8187 2.6606 0.0000
C 12 1.5944 1.8375 2.6606 2.8143 0.9241 0.0000
C 13 2.1262 2.3149 3.1924 3.3227 1.0698 0.5318
C 14 2.3176 2.1226 3.3242 3.1924 0.5318 1.0625
C 15 2.4396 2.4352 3.4929 3.4914 0.9250 0.9241
C 13 C 14 C 15
---------------------------------
C 13 0.0000
C 14 0.9241 0.0000
C 15 0.5375 0.5318 0.0000
ATOMIC CHARGES
N 1 -0.2667957303
C 2 0.3099807691
N 3 -0.2738441345
C 4 0.0609113491
C 5 0.0375403651
C 6 0.0375403651
C 7 0.0959315464
C 8 0.0959315464
O 9 -0.2566981991
Cl 10 -0.0221907617
C 11 0.0720459496
C 12 0.0720459496
C 13 0.0173726005
C 14 0.0173726005
C 15 0.0028557841
BOND ANGLES
5 4 6 C3 C3 C3 119.578
4 6 8 C3 C3 C3 120.619
15 14 11 C3 C3 C3 120.844
14 11 3 C3 C3 N3 119.578
6 4 5 C3 C3 C3 119.578
4 5 7 C3 C3 C3 119.578
11 14 15 C3 C3 C3 120.844
14 15 13 C3 C3 C3 119.578
TORSION ANGLES
9 2 1 7 0.026
9 2 1 8 179.974
10 2 1 7 179.974
10 2 1 8 0.026
11 3 4 6 0.026
11 3 4 5 179.974
12 3 4 6 179.974
12 3 4 5 0.026
3 4 6 8 179.974
5 4 6 8 0.026
4 5 7 1 0.026
4 6 8 1 0.026
5 7 1 2 179.974
5 7 1 8 0.026
6 8 1 2 179.974
6 8 1 7 0.026
14 11 3 4 179.974
14 11 3 12 0.026
13 12 3 4 179.974
13 12 3 11 0.026
15 13 12 3 0.026
15 14 11 3 0.026
14 15 13 12 0.026
3 4 5 7 179.974
6 4 5 7 0.026
11 14 15 13 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
N 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
|