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5
255
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12.2704
11.2704
10.1364
2.4196
6.6723
3.6276
6.2704
3.4044
8.4044
4.2704
4.7704
4.7704
5.7704
5.7704
3.9696
2.6428
7.2704
3.4044
2
3.3268
2.342
7.7704
9.2704
8.7704
8.4044
9.7704
9.2704
10.1364
10.7704
9.2704
7.5383
11.2704
9.7704
7.5383
10.7704
6.6723
8.4044
6.6723
8.4044
7.5383
4.878
4.1878
4.1878
4.878
6.353
5.6627
5.6627
6.353
4.5066
4.3681
2.1059
2.8549
7.853
7.1627
1.4631
1.6015
3.8638
3.1148
2.342
1.7314
7.1878
7.878
9.353
8.6627
8.1923
7.7938
2.8674
3.9413
8.8718
9.6689
10.3485
10.747
11.0804
8.6504
9.4604
6.1354
8.9413
6.1354
8.9413
7.5383
2.1301
3.8622
-0.1019
1.8038
-1.1019
2.8962
2.1301
0.6301
-1.1019
2.1301
2.9962
1.2641
2.9962
1.2641
3.8359
2.7226
2.1301
1.6301
3.4886
4.6019
4.4283
1.2641
0.3981
1.2641
-0.1019
1.2641
-1.6019
-1.1019
1.2641
2.1301
-1.6019
2.1301
2.9962
-2.6019
2.9962
-3.1019
-3.1019
-4.1019
-4.1019
-4.6019
3.6067
3.2082
1.0521
0.6535
3.2082
3.6067
0.6535
1.0521
3.5259
4.3108
2.4126
2.14
2.3422
2.7407
3.7986
3.0136
4.9119
5.1845
5.0483
4.5359
1.0521
0.6535
1.4762
1.8747
0.4807
-0.2096
0.3201
0.3201
-2.0769
-2.0769
-1.6845
-0.9943
0.7272
2.1301
3.5331
-2.7919
-2.7919
-4.4119
-4.4119
-5.2219
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
858
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07BB0000600000000000000000000000000000000003C78B1020000000000014000001E02100000000CCEE19826300083400400880221521000820000240500088A41880EC80A663281F73997310864C60198A987BCC8E08E84000020000000040800004000000008000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-(1-piperidyl)piperidine-4-carboxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]propyl]-4-(1-piperidinyl)-4-piperidinecarboxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-piperidin-1-ylpiperidine-4-carboxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]propyl]-4-piperidin-1-yl-piperidine-4-carboxamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-piperidino-isonipecotamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C31H40Cl2N4O3/c32-26-11-10-25(22-27(26)33)31(23-36(20-21-40-31)28(38)24-8-3-1-4-9-24)12-7-15-35-18-13-30(14-19-35,29(34)39)37-16-5-2-6-17-37/h1,3-4,8-11,22H,2,5-7,12-21,23H2,(H2,34,39)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
WISIJDDQUSVCFO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
586.247747
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C31H40Cl2N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
587.5803
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CCN(CC1)C2(CCN(CC2)CCCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl)C(=O)N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CCN(CC1)C2(CCN(CC2)CCCC3(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
3.384
Cactvs
xemistry.com
2011.09.13
79.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
586.247747
40
1
0
1
0
0
0
0
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