60240974
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2.866
8.9282
7.1962
8.0622
9.7942
6.3301
8.0622
4.5981
8.9282
8.9282
9.7942
10.6603
10.6603
10.6603
9.7942
8.0622
5.4641
6.3301
4.5981
5.4641
11.5263
10.1603
11.1603
7.1962
7.1962
3.732
3.732
2.866
2.866
2
2
8.9282
8.3176
8.7162
10.1928
9.3957
11.2708
10.8723
10.8723
11.2708
6.9407
6.5422
5.0656
5.8626
5.8626
5.0656
3.9875
4.386
8.5991
11.6972
11.2163
12.0632
11.4703
10.6233
9.6233
11.8363
9.8503
10.6972
6.5856
6.9841
4.269
2.866
1.4631
1.4631
5.683
-4.817
-1.817
1.683
-3.317
1.683
-0.317
2.683
-1.817
-2.817
-1.317
-1.817
-2.817
-4.817
-4.317
-1.317
1.183
2.683
1.683
3.183
-5.317
-5.683
-3.951
0.183
1.183
3.183
4.183
2.683
4.683
3.183
4.183
-1.197
-2.7093
-3.3996
-0.842
-0.842
-1.9246
-1.2344
-3.3996
-2.7093
2.5753
3.2656
0.7081
0.7081
3.658
3.658
1.7907
1.1004
-0.007
-4.261
-5.8539
-5.627
-3.414
-3.641
-5.373
-4.78
-6.22
-5.993
0.2907
-0.3996
4.493
2.063
2.873
4.493
3
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
658
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07BB0000400000000000000000000000000000000003C5880000000000000010000001E02100000000F0AC1902432C083C0000088002552500082000021070008888188668808603AC1D3B1942008609600C8C8071801000C00000000020000000000000004000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-1-(2,2-dimethyl-1-oxopropyl)-3-piperidinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-[4-(3-chlorophenyl)piperazino]-2-keto-ethyl]-1-pivaloyl-nipecotamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H33ClN4O3/c1-23(2,3)22(31)28-9-5-6-17(16-28)21(30)25-15-20(29)27-12-10-26(11-13-27)19-8-4-7-18(24)14-19/h4,7-8,14,17H,5-6,9-13,15-16H2,1-3H3,(H,25,30)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
LCKDTKXGKSOUDJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
448.224119
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H33ClN4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
448.98612
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)(C)C(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)(C)C(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
73
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
448.224119
31
1
0
1
0
0
0
0
1
2