69249683
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
17
17
17
17
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
5
5
6
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
16
16
17
17
17
18
18
18
20
20
20
21
21
21
22
22
22
23
23
24
24
24
25
25
26
26
27
27
28
28
28
29
29
30
30
30
31
31
31
32
32
33
33
34
35
36
36
37
37
39
39
40
40
41
41
42
42
43
35
38
86
87
25
28
19
34
12
17
18
15
16
20
19
30
31
26
29
34
13
14
19
15
46
47
16
44
45
50
51
48
49
22
54
55
21
52
53
24
56
57
23
58
59
23
60
61
64
65
25
62
63
26
27
66
67
32
33
29
68
69
70
71
72
73
74
75
76
77
35
78
36
79
37
38
38
80
39
40
41
81
42
82
43
83
43
84
85
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
2
1
1
1
2
1
2
1
1
1
1
25
5
24
26
27
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
9.4914
8.4914
11.4914
11.4914
7.3574
2.8486
3.8933
2.5066
4.4914
4.3574
5.6253
3.4914
2.9914
4.4914
3.4914
4.9914
2.1645
1.8637
3.4914
4.9914
0.879
1.1797
0.5369
5.9914
6.4914
5.6253
6.9914
7.3574
6.4914
4.3574
5.2234
7.9914
6.4914
4.7593
8.4914
6.9914
4.7593
7.9914
5.6253
3.8933
5.6253
3.8933
4.7593
5.074
4.3837
2.5164
2.5164
5.4663
5.4663
2.9088
3.599
1.6517
2.4007
2.7751
2.1645
4.4088
5.099
0.2684
0.879
1.3918
0.6428
6.574
5.8837
0.1384
0
5.4133
5.0148
7.5694
7.968
6.0928
6.8899
4.9774
4.3574
3.7374
4.9134
5.7604
5.5334
8.3014
5.8714
6.6814
6.1623
3.3564
6.1623
3.3564
4.7593
12.4914
12.4914
7.352
9.0841
4.602
7.102
5.12
10.8501
4.12
9.2578
7.352
10.5841
4.12
9.0841
8.2181
9.0841
7.352
8.2181
10.1974
8.4918
10.0841
6.486
8.6654
10.3711
9.605
6.486
5.62
5.12
6.486
4.12
3.62
11.5841
10.0841
6.486
7.352
3.62
7.352
8.2181
2.62
8.2181
2.12
2.12
1.12
1.12
0.62
9.2962
9.6947
8.6166
7.8196
7.8196
8.6166
7.14
6.7415
7.9092
8.1818
10.3051
10.8174
6.274
5.8754
8.5577
8.0453
10.9537
10.6811
6.6981
7.0966
10.08
9.295
5.7026
5.0123
3.5374
4.2277
3.145
3.145
11.5841
12.2041
11.5841
9.5472
9.7741
10.621
5.9491
7.352
8.755
2.43
2.43
0.81
0.81
0
4.602
7.102
3
8
8
8
8
8
8
8
8
8
8
8
8
25
27
27
32
33
35
36
37
37
39
40
41
42
24
32
33
35
36
38
38
39
40
41
42
43
43
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
886
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FB0000700000000000000000000000000000000003C78B1020000000000014000001E02000000000CCEE19826320083000400880221521000820000240500088A41880EC80A663281F73997310866C60198A9879CC8E08E84000020000000040800004000000008000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-(1-piperidyl)piperidine-4-carboxamide;dihydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-N,N-dimethyl-4-(1-piperidinyl)-4-piperidinecarboxamide;dihydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-yl-piperidine-4-carboxamide;dihydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidino-isonipecotamide;dihydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C32H42Cl2N4O3.2ClH/c1-35(2)30(40)31(38-16-7-4-8-17-38)13-18-36(19-14-31)20-15-32(26-11-12-27(33)28(34)23-26)24-37(21-22-41-32)29(39)25-9-5-3-6-10-25;;/h3,5-6,9-12,23H,4,7-8,13-22,24H2,1-2H3;2*1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MMYOVLIZEMWFJW-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
674.213802
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C32H44Cl4N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
674.52876
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5.Cl.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5.Cl.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
56.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
672.216752
43
1
0
1
0
0
0
0
3
1