43815
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
9
8
8
8
7
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
2
2
3
3
4
4
5
5
5
6
6
6
6
7
7
7
8
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
19
19
20
20
21
22
23
24
24
18
11
17
21
24
22
24
9
10
35
7
8
12
25
9
11
26
10
27
28
29
30
31
32
33
34
13
14
15
36
16
37
18
38
18
39
19
20
21
40
23
41
22
23
42
43
44
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
2
1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
1
6
7
8
12
25
1
1
7
6
9
11
26
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
2.866
5.4641
9.0084
9.0084
2.866
2.866
3.732
2
3.732
2
4.5981
2.866
2
3.732
2
3.732
6.3301
2.866
7.1962
6.3301
8.0622
8.0622
7.1962
9.592
3.403
4.269
1.3894
1.788
4.3426
3.9441
1.788
1.3894
4.1996
4.9966
2.866
1.4631
4.269
1.4631
4.269
7.1962
5.7932
7.1962
10.0529
10.0529
-3.31
1.19
0.9947
-0.6147
2.69
0.69
1.19
1.19
2.19
2.19
0.69
-0.31
-0.81
-0.81
-1.81
-1.81
0.69
-2.31
1.19
-0.31
0.69
-0.31
-0.81
0.19
0.38
1.5
1.2977
0.6074
2.0823
2.7726
2.7726
2.0823
0.2151
0.2151
3.31
-0.5
-0.5
-2.12
-2.12
1.81
-0.62
-1.43
-0.2247
0.6047
6
5
8
8
8
8
8
8
8
8
8
8
8
8
6
7
12
12
13
14
15
16
17
17
19
20
21
22
12
11
13
14
15
16
18
18
19
20
21
23
22
23
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
402
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A31000000000000000000000000000001200000003C6080000000000048014000001F00100000000D04E1980F300E82C004008002204200000208002020000888800E88881D272284B11AA63822A7D0158EA807D0F0EE0E81000008000040000200001000008000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
AHOUBRCZNHFOSL-YOEHRIQHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
329.142722
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H20FNO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
329.365403
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
39.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
329.142722
24
2
2
0
0
0
0
0
1
1