65225436
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255
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4.5981
2
2.866
2.866
4.5981
3.732
2
3.732
2
3.732
2.866
4.5981
3.732
2.866
5.4641
3.732
2
6.3301
3.732
2
2.866
1.788
1.3894
4.3426
3.9441
3.9441
4.3426
1.3894
1.788
3.732
4.1996
4.9966
3.52
3.1215
5.8626
5.0656
1.4631
6.0201
6.8671
6.6401
4.5981
5.135
4.269
1.4631
2.866
-2.31
2.19
0.69
-1.31
3.69
0.19
0.19
-0.81
-0.81
2.19
1.69
1.69
3.19
-2.31
2.19
-2.81
-2.81
1.69
-3.81
-3.81
-4.31
0.7726
0.0823
0.0823
0.7726
-1.3926
-0.7023
-0.7023
-1.3926
1.57
1.215
1.215
3.7726
3.0823
2.665
2.665
-2.5
1.1531
1.38
2.2269
4.31
3.38
-4.12
-4.12
-4.93
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
332
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
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
00000371E07B20000400000000000000000000000000000000003C4000000000000000010000001E02100000000D0AC1902432C08340000088002552500082000021070008888108668808603AC1D391D42008609600C8C8071800000C00000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(aminomethyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]pentan-1-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(aminomethyl)-1-[4-(2-chlorophenyl)-1-piperazinyl]-1-pentanone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(aminomethyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]pentan-1-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(aminomethyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]pentan-1-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(aminomethyl)-1-[4-(2-chlorophenyl)piperazino]pentan-1-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H24ClN3O/c1-2-5-13(12-18)16(21)20-10-8-19(9-11-20)15-7-4-3-6-14(15)17/h3-4,6-7,13H,2,5,8-12,18H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RNOFBNJRHWOZCC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
309.16079
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H24ClN3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
309.83426
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCC(CN)C(=O)N1CCN(CC1)C2=CC=CC=C2Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCC(CN)C(=O)N1CCN(CC1)C2=CC=CC=C2Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
49.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
309.16079
21
1
0
1
0
0
0
0
1
1