69045311
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
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
2
3
3
4
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
16
16
16
17
17
17
18
18
19
19
19
20
20
21
21
22
22
24
24
25
25
26
26
26
27
27
28
28
28
29
29
29
30
30
31
31
32
33
34
34
35
35
37
37
38
38
39
39
40
40
41
33
36
20
26
23
32
10
11
13
21
22
63
23
28
29
24
27
32
15
16
23
12
14
42
17
43
44
18
45
46
19
47
48
21
51
52
22
49
50
18
53
54
55
56
20
57
58
24
25
61
62
59
60
64
65
30
31
27
66
67
68
69
70
71
72
73
74
75
33
76
34
77
35
36
36
78
37
38
39
79
40
80
41
81
41
82
83
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
11
6
12
14
42
3
1
20
3
19
24
25
1
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
10.5
9.5
8.366
3
4.9019
4.5
4
2.5
6.634
4
5.5
6
4
6
3.134
4.866
5.5
4.5
7
7.5
3.134
4.866
3.5
6.634
8
8.366
7.5
2
2
9
7.5
5.768
9.5
8
5.768
9
6.634
4.9019
6.634
4.9019
5.768
5.19
6.475
6.475
3.525
3.525
5.4174
6.1077
5.4766
5.0781
2.9219
2.5234
6.0826
5.3923
4.6077
3.9174
7.5826
6.8923
5.0781
5.4766
2.5234
2.9219
4
6.4219
6.0234
8.5781
8.9766
7.1015
7.8985
2.5369
1.69
1.4631
1.4631
1.69
2.5369
9.31
6.88
7.69
7.1709
4.365
7.1709
4.365
5.768
2.5
4.232
0.2679
3.366
-0.7321
2.5
-0.366
2.5
-0.7321
1.634
2.5
3.366
3.366
1.634
1.134
1.134
4.232
4.232
1.634
0.7679
0.134
0.134
2.5
0.2679
1.634
-0.7321
-1.232
3.366
1.634
1.634
2.5
-1.232
2.5
3.366
-2.232
3.366
-2.732
-2.732
-3.732
-3.732
-4.232
1.9631
2.9675
3.7646
3.7646
2.9675
1.4219
1.0234
1.0263
1.7166
1.7166
1.0263
4.4441
4.8426
4.8426
4.4441
1.846
2.2446
-0.4486
0.2416
0.2416
-0.4486
-0.986
0.8506
0.1603
-1.3147
-0.6244
-1.707
-1.707
3.676
3.903
3.056
1.944
1.097
1.324
1.097
2.5
3.903
-2.422
-2.422
-4.042
-4.042
-4.852
3
6
8
8
8
8
8
8
8
8
8
8
8
8
11
20
25
25
30
31
33
34
35
35
37
38
39
40
14
19
30
31
33
34
36
36
37
38
39
40
41
41
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
894
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
1
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
00000371F07FB0000600000000000000000000000000000000003C78B1020000000000014000001E02100000000CEEE19826320083C00400880221521000820000240500088AC1880EC80A663281F73997310864D60198A987BCC8E08E84000020000000040800004000000008000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-1-piperidyl]-N,N-dimethyl-piperidine-4-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-1-piperidinyl]-N,N-dimethyl-4-piperidinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]ethyl]piperidin-1-yl]-N,N-dimethyl-piperidine-4-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]piperidino]-N,N-dimethyl-isonipecotamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C32H42Cl2N4O3/c1-36(2)30(40)31(15-17-35-18-16-31)38-19-7-6-10-26(38)13-14-32(25-11-12-27(33)28(34)22-25)23-37(20-21-41-32)29(39)24-8-4-3-5-9-24/h3-5,8-9,11-12,22,26,35H,6-7,10,13-21,23H2,1-2H3/t26?,32-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GMHQLVPQELWANC-AKWYTYQQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
600.263397
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C32H42Cl2N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
601.60688
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C(=O)C1(CCNCC1)N2CCCCC2CCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C(=O)C1(CCNCC1)N2CCCCC2CC[C@]3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
65.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
600.263397
41
2
1
1
0
0
0
0
1
1