69249616
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10.9544
9.9544
8.8204
4.3116
5.3564
3.9696
5.9544
7.0884
5.8204
4.9544
4.4544
5.9544
6.4544
4.9544
3.6276
3.3268
6.4544
4.9544
2.342
2.6428
7.4544
7.9544
2
7.0884
8.4544
8.8204
7.9544
9.4544
7.9544
6.2224
9.9544
8.4544
6.2224
9.4544
7.0884
5.3564
7.0884
5.3564
6.2224
3.9795
3.9795
6.537
5.8468
4.3718
5.0621
6.9294
6.9294
4.2382
3.6276
3.1148
3.8637
5.8718
6.5621
1.7314
2.3421
2.8548
2.1059
8.037
7.3468
1.6015
1.4631
6.8764
6.4778
5.8204
6.3574
7.5559
8.353
9.0325
9.431
9.7644
7.3344
8.1444
7.6253
4.8194
7.6253
4.8194
6.2224
1.44
3.172
-0.7921
4.9381
-1.792
3.3457
1.44
-1.792
4.672
3.172
2.306
3.172
2.306
1.44
4.2854
2.5798
0.574
4.172
2.7533
4.459
0.574
-0.2921
3.693
-0.7921
0.574
-1.792
-2.292
0.574
1.44
-2.292
1.44
2.306
-3.292
2.306
-3.792
-3.792
-4.792
-4.792
-5.292
2.7045
1.9075
3.3841
3.7826
1.228
0.8294
1.9075
2.7045
4.393
4.9054
1.9971
2.2697
0.3619
-0.0366
2.6456
2.1333
5.0416
4.769
0.786
1.1846
4.1679
3.383
-0.2094
-0.8997
5.292
4.362
-2.767
-2.767
-2.3747
-1.6844
0.037
1.44
2.843
-3.482
-3.482
-5.102
-5.102
-5.912
3
8
8
8
8
8
8
8
8
8
8
8
8
22
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25
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29
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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
842
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000600000000000000000000000000000000003C78B1020000000000014000001E02100000000CCEE19826300083400400880221521000820000240500088A41880EC80A663281F73997310866C60198A9879CC8E08E84000020000000040800004000000008000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-(1-piperidyl)piperidine-4-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-4-(1-piperidinyl)-4-piperidinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]ethyl]-4-piperidin-1-yl-piperidine-4-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-piperidino-isonipecotamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C30H38Cl2N4O3/c31-25-10-9-24(21-26(25)32)30(22-35(19-20-39-30)27(37)23-7-3-1-4-8-23)13-18-34-16-11-29(12-17-34,28(33)38)36-14-5-2-6-15-36/h1,3-4,7-10,21H,2,5-6,11-20,22H2,(H2,33,38)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ASCJKFYWDHATTL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
572.232096
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C30H38Cl2N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
573.55372
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCN(CC1)C2(CCN(CC2)CCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl)C(=O)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCN(CC1)C2(CCN(CC2)CCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl)C(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
79.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
572.232096
39
1
0
1
0
0
0
0
1
2