44528723
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10.9544
9.9544
4.4903
8.8204
4.3116
5.3564
5.9544
7.0884
4.9544
5.9544
4.4544
6.4544
4.9544
7.9544
6.4544
7.4544
3.9696
7.0884
4.9544
8.4544
7.9544
8.8204
3.6276
3.3268
5.8204
9.4544
7.9544
6.2224
2.6428
2.342
2
9.9544
8.4544
6.2224
9.4544
5.3564
7.0884
5.3564
7.0884
6.2224
3.9795
3.9795
6.537
5.8468
4.3718
5.0621
6.9294
6.9294
5.8718
6.5621
8.037
7.3468
6.8764
6.4778
7.5559
8.353
9.0325
9.431
4.0261
3.5388
6.1304
6.3574
5.5104
9.7644
7.3344
2.4307
1.9435
1.3894
8.1444
4.8194
7.6253
7.6253
6.2224
1.617
3.349
-5.1151
-0.6151
5.1151
-1.6151
1.617
-1.6151
3.349
3.349
2.483
2.483
1.617
-0.1151
0.751
0.751
3.5227
-0.6151
4.349
0.751
-2.1151
-1.6151
4.4624
2.7567
4.849
0.751
1.617
-2.1151
4.636
2.9303
3.87
1.617
2.483
-3.1151
2.483
-3.6151
-3.6151
-4.6151
-4.6151
-5.1151
2.8815
2.0845
3.5611
3.9596
1.4049
1.0064
2.0845
2.8815
0.5389
0.1404
0.963
1.3615
-0.0325
-0.7227
-2.59
-2.59
-2.1977
-1.5074
4.9373
2.1741
4.3121
5.159
5.386
0.214
1.617
5.2186
2.4553
3.9776
3.0199
-3.3051
-3.3051
-4.9251
-5.7351
3
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
876
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F30000600000000000000000000000000000000003C78C1020000000000015000001E02000000000E46E198263200830004008802A1521000820000240500088A41080EC80A263281B71987310866C60198A9879CC8E08F84000020000000040800004000000008000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[1-[2-[4-(3-chlorobenzoyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenyl-4-piperidyl]ethanone
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[1-[2-[4-[(3-chlorophenyl)-oxomethyl]-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-4-phenyl-4-piperidinyl]ethanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[1-[2-[4-(3-chlorobenzoyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]ethanone
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[1-[2-[4-(3-chlorophenyl)carbonyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenyl-piperidin-4-yl]ethanone
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[1-[2-[4-(3-chlorobenzoyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenyl-4-piperidyl]ethanone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C32H33Cl3N2O3/c1-23(38)31(25-7-3-2-4-8-25)12-15-36(16-13-31)17-14-32(26-10-11-28(34)29(35)21-26)22-37(18-19-40-32)30(39)24-6-5-9-27(33)20-24/h2-11,20-21H,12-19,22H2,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GCTKLNPCQFYBOB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
598.155676
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C32H33Cl3N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
599.97502
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC(=CC=C3)Cl)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC(=CC=C3)Cl)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
49.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
598.155676
40
1
0
1
0
0
0
0
1
2