60353743
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13.2583
8.0622
3.732
12.3923
9.7942
7.1962
8.0622
11.5263
11.5263
10.6603
10.6603
9.7942
12.3923
13.2583
11.5263
11.5263
13.2583
12.3923
8.9282
8.9282
8.0622
9.7942
9.7942
8.9282
6.3301
5.4641
6.3301
4.5981
5.4641
4.5981
2.866
2
12.0632
11.7383
12.1369
11.0588
10.2617
10.2617
11.0588
9.5822
9.1836
10.9157
11.3142
13.4704
13.8689
11.3142
10.9157
13.8689
13.4704
12.7908
11.9938
10.3312
7.1962
10.3312
8.9282
5.4641
6.8671
4.0611
5.4641
3.2646
2.4675
1.69
1.4631
2.31
0.5
-0.5
-4
2
-0.5
-2
-3.5
0.5
-0.5
1
-1
0.5
1
2.5
2.5
3.5
3.5
4
-1
-2
-2.5
-2.5
-3.5
-4
-2.5
-2
-3.5
-2.5
-4
-3.5
-3.5
-4
0.19
-1.0826
-0.3923
1.475
1.475
-1.475
-1.475
1.0826
0.3923
2.6077
1.9174
1.9174
2.6077
4.0826
3.3923
3.3923
4.0826
4.475
4.475
-2.19
-1.38
-3.81
-4.62
-1.38
-3.81
-2.19
-4.62
-3.025
-3.025
-3.4631
-4.31
-4.5369
8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
608
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07BB0000000000000000000000000000000000000003C58B100000000000001C000001E00100000000D0CE19A063FF693C81400A8023777740082882935222009D8213E6CD88C26FAC4FD9B8639A8ECD613C8E9E7BC41000E00400000000000000080000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[1-[2-(4-ethoxyanilino)pyridine-3-carbonyl]-4-piperidyl]-(1-piperidyl)methanone
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[1-[[2-(4-ethoxyanilino)-3-pyridinyl]-oxomethyl]-4-piperidinyl]-(1-piperidinyl)methanone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[1-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[1-[2-[(4-ethoxyphenyl)amino]pyridin-3-yl]carbonylpiperidin-4-yl]-piperidin-1-yl-methanone
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
piperidino-[1-[2-(p-phenetidino)nicotinoyl]-4-piperidyl]methanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C25H32N4O3/c1-2-32-21-10-8-20(9-11-21)27-23-22(7-6-14-26-23)25(31)29-17-12-19(13-18-29)24(30)28-15-4-3-5-16-28/h6-11,14,19H,2-5,12-13,15-18H2,1H3,(H,26,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MMZOLYMCLFITSS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
436.247441
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H32N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
436.54658
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)N3CCC(CC3)C(=O)N4CCCCC4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)N3CCC(CC3)C(=O)N4CCCCC4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
74.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
436.247441
32
0
0
0
0
0
0
0
1
4