67972141
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255
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4.5981
2.866
2.866
4.5981
3.732
2.866
4.5981
5.4641
5.4641
5.4641
3.732
5.4641
4.5981
3.732
3.732
4.5981
6.3301
2.866
3.732
2
3.732
2
2.866
4.0611
5.4641
5.6762
6.0747
5.6762
6.0747
3.732
6.0747
5.6762
4.9966
4.1996
4.1996
4.9966
6.6401
6.8671
6.0201
3.1951
2.3291
4.269
1.4631
1.4631
2.866
4
-1
-2
-1
-3.5
1
-2
-2.5
-0.5
-3.5
0.5
0.5
1
-0.5
-2.5
-4
-2
2
2.5
2.5
3.5
3.5
4
-1.69
-1.88
-1.0826
-0.3923
-4.0826
-3.3923
1.12
0.3923
1.0826
1.475
1.475
-4.475
-4.475
-2.5369
-1.69
-1.4631
-3.81
0.69
2.19
2.19
3.81
4.62
3
3
3
8
8
8
8
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8
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4
17
6
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
459
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B30000400000000000000000000000000000000003C5880000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1942008609600C8C8071801000A00000000020000000000000004000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(3-chloroanilino)-1-(4-methyl-2-oxo-3-piperidyl)piperidin-2-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(3-chloroanilino)-1-(4-methyl-2-oxo-3-piperidinyl)-2-piperidinone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(3-chloroanilino)-1-(4-methyl-2-oxopiperidin-3-yl)piperidin-2-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[(3-chlorophenyl)amino]-1-(4-methyl-2-oxidanylidene-piperidin-3-yl)piperidin-2-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(3-chloroanilino)-1-(2-keto-4-methyl-3-piperidyl)-2-piperidone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H22ClN3O2/c1-11-7-8-19-16(22)15(11)21-9-3-6-14(17(21)23)20-13-5-2-4-12(18)10-13/h2,4-5,10-11,14-15,20H,3,6-9H2,1H3,(H,19,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NCRVNWBBSYALKN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
335.140055
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H22ClN3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
335.82848
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CCNC(=O)C1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CCNC(=O)C1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
61.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
335.140055
23
3
0
3
0
0
0
0
1
12