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5.6103
11.792
7.2566
9.2136
4.6783
5.2619
4.6783
7.9244
7.5673
8.903
8.5458
6.2781
10.1921
5.9674
4.9889
10.5028
10.86
3.732
11.4813
11.8385
12.1491
3.732
2.866
2.866
2
2
12.7705
7.5467
6.9534
7.3981
8.1557
9.0721
8.3145
8.9235
9.5168
5.988
6.5812
4.9684
4.3751
10.0887
10.6674
12.2525
12.7558
2.866
2.866
1.4631
1.4631
12.8983
13.3771
12.6426
1.1311
3.319
0.593
1.0055
-1.7204
-2.5252
-3.3299
-0.1513
1.5436
0.055
1.7498
0.3868
1.2117
-0.5637
-0.7699
2.1622
0.4674
-2.0252
2.3684
0.6736
1.6241
-3.0252
-1.5252
-3.5252
-2.0252
-3.0252
3.5252
2.1632
1.6309
-0.4789
-0.7265
2.0774
2.325
-0.5647
-0.0324
-1.1834
-0.6511
-0.1503
-0.6826
2.6237
-0.1219
0.2121
1.752
-0.9052
-4.1452
-1.7152
-3.3352
2.9185
3.653
4.1318
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
7
13
13
16
17
18
18
19
20
22
23
24
25
6
18
7
22
16
17
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26
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
497
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0000000000000000000000000000001600000003C608000000000005801F400001E0008000000080CC1960632C6B3080400AA0125725400820C0421B20018D8213E7C980C66AAC4F19B94302866C619C8E8079050030000000002000000200000000400000040000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(benzotriazol-1-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(1-benzotriazolyl)-1-[4-(3-methoxyphenyl)-1-piperazinyl]-1-propanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(benzotriazol-1-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(benzotriazol-1-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(benzotriazol-1-yl)-1-[4-(3-methoxyphenyl)piperazino]propan-1-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H23N5O2/c1-27-17-6-4-5-16(15-17)23-11-13-24(14-12-23)20(26)9-10-25-19-8-3-2-7-18(19)21-22-25/h2-8,15H,9-14H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UCDPFZDIBUKORJ-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
365.185175
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H23N5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
365.42892
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCN3C4=CC=CC=C4N=N3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCN3C4=CC=CC=C4N=N3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
63.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
365.185175
27
0
0
0
0
0
0
0
1
1