4540360
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41
17
17
7
7
7
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
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13
20
6
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9
10
32
12
16
11
12
23
9
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10
26
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31
13
14
15
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33
19
34
21
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35
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21
37
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41
1
1
1
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1
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1
1
1
2
1
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1
1
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1
1
1
1
1
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1
1
1
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1
6
3
11
12
23
3
1
1
5
255
1
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41
3.403
5.135
4.269
2.5369
6.8671
5.135
4.269
3.403
3.403
2.5369
5.135
6.001
4.269
6.001
6.001
7.7331
4.269
6.001
6.8671
5.135
7.7331
8.5991
5.135
4.8796
4.481
3.0044
3.8015
3.8015
3.0044
1.9264
2.3249
2
6.538
5.4641
3.732
6.538
6.8671
8.27
8.2891
9.136
8.9091
0
-3
1.5
2.5
1
1
2.5
1
3
1.5
0
1.5
-0.5
-0.5
2.5
1.5
-1.5
-1.5
3
-2
2.5
1
1.62
2.3923
3.0826
0.5251
0.5251
3.475
3.475
1.6077
0.9174
2.81
-0.19
2.81
-1.81
-1.81
3.62
2.81
0.4631
0.69
1.5369
8
8
3
8
8
8
8
8
8
8
8
8
8
5
5
6
11
11
12
13
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12
16
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21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
349
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B00000600000000000000000000000000000000003C588000000000000001C000001C02100000000C2AC11E24328093C81000A003246244008280202107200898A03866980860E2C19391942008609000C8C8071080C00E04000000008100000800000001020000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[(2,4-dichlorophenyl)-(6-methyl-2-pyridyl)methyl]piperazine
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[(2,4-dichlorophenyl)-(6-methyl-2-pyridinyl)methyl]piperazine
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[(2,4-dichlorophenyl)-(6-methylpyridin-2-yl)methyl]piperazine
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[(2,4-dichlorophenyl)-(6-methylpyridin-2-yl)methyl]piperazine
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[(2,4-dichlorophenyl)-(6-methyl-2-pyridyl)methyl]piperazine
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H19Cl2N3/c1-12-3-2-4-16(21-12)17(22-9-7-20-8-10-22)14-6-5-13(18)11-15(14)19/h2-6,11,17,20H,7-10H2,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BSTGNVVOHKREPQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
335.095603
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H19Cl2N3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
336.25886
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=NC(=CC=C1)C(C2=C(C=C(C=C2)Cl)Cl)N3CCNCC3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=NC(=CC=C1)C(C2=C(C=C(C=C2)Cl)Cl)N3CCNCC3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
28.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
335.095603
22
1
0
1
0
0
0
0
1
1