69707402
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255
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5.4641
8.0622
8.9282
4.5981
2.866
8.9282
8.0622
8.9282
7.1962
8.0622
7.1962
7.1962
6.3301
7.1962
5.4641
8.0622
8.9282
3.732
2.866
3.732
2
2.866
2
2.866
9.1403
9.5388
9.5388
9.1403
6.9841
6.5856
6.6592
8.0622
6.7287
5.9316
6.6592
8.0622
9.4651
4.5981
4.269
1.4631
2.866
1.4631
-2.31
2.19
-1.31
-0.81
1.19
0.69
0.19
1.69
1.69
-0.81
0.69
-1.31
-0.81
-2.31
-1.31
-2.81
-2.31
-1.31
-0.81
-2.31
-1.31
-2.81
-2.31
0.19
0.1074
0.7977
1.5823
2.2726
2.2726
1.5823
0.38
2.81
-0.3351
-0.3351
-2.62
-3.43
-2.62
-0.19
-2.62
-1
-3.43
-2.62
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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
521
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BA0000000000000000000000000000000000000003C408000000000000001C000001E00100000000C08C19E043CC092C81000B80735775400A2802031022008D8A138649808A0F2C09591842008609400C8C80F1C88808E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-cyanophenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]acetamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-cyanophenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]acetamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-cyanophenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]acetamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-cyanophenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]ethanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-cyanophenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H18N4O/c20-13-16-4-1-2-6-17(16)23-18(24)12-15-5-3-9-22-19(15)14-7-10-21-11-8-14/h1-7,9,21H,8,10-12H2,(H,23,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
IWYSDMNJBZDVCN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
318.148061
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H18N4O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
318.37242
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CNCC=C1C2=C(C=CC=N2)CC(=O)NC3=CC=CC=C3C#N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CNCC=C1C2=C(C=CC=N2)CC(=O)NC3=CC=CC=C3C#N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
77.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
318.148061
24
0
0
0
0
0
0
0
1
5