21200580
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9.62
8.62
11.6569
7.486
5.352
4.0219
12.1569
4.62
3.62
5.754
3.62
4.62
3.12
5.12
3.62
6.62
5.12
6.12
2.62
5.754
7.12
6.62
7.486
2.12
2.1199
4.486
8.12
6.62
4.888
1.12
1.12
4.486
0.62
8.62
7.12
4.888
8.12
4.0219
5.754
4.0219
5.754
4.888
2.645
2.645
5.2026
4.5123
3.0374
3.7277
5.595
5.595
4.5374
5.2277
6.7026
6.0123
5.5419
5.1434
3.31
6.2215
7.0185
7.6981
8.0966
2.43
2.43
8.43
6
0.81
0.81
5.106
4.486
3.866
0
6.81
3.485
6.2909
3.485
6.2909
4.888
12.6939
11.62
12.6569
7.352
9.0841
4.602
5.12
10.0841
4.12
7.102
7.352
10.0841
4.12
9.0841
9.0841
8.2181
8.2181
7.352
5.62
6.486
6.486
9.0841
5.12
6.486
3.62
4.12
9.9501
8.2182
10.5841
6.486
7.352
3.62
9.9501
8.2181
11.5841
9.0841
7.352
8.2181
2.62
8.2181
2.12
2.12
1.12
1.12
0.62
8.6166
7.8196
9.2962
9.6947
7.14
6.7415
7.8196
8.6166
6.274
5.8754
6.6981
7.0966
5.7026
5.0123
10.621
3.145
3.145
3.5374
4.2277
10.4871
7.6812
5.9491
7.352
10.4871
7.6811
11.5841
12.2041
11.5841
9.0841
8.755
2.43
2.43
0.81
0.81
0
7.412
7.412
4.602
3
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
854
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
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07F38000600000000000000000000000000000000003C78C1020000000000015000001E02100800000CCEE19826320083C00400880221521000820000240500088A41080EC80A263281F71987310866D60198A98798C8E08E84000020000000040800004000000008000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenyl-4-piperidyl]acetamide;hydrate;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-4-phenyl-4-piperidinyl]acetamide;hydrate;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]ethyl]-4-phenyl-piperidin-4-yl]ethanamide;hydrate;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenyl-4-piperidyl]acetamide;hydrate;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C32H35Cl2N3O3.ClH.H2O/c1-24(38)35-31(26-10-6-3-7-11-26)14-17-36(18-15-31)19-16-32(27-12-13-28(33)29(34)22-27)23-37(20-21-40-32)30(39)25-8-4-2-5-9-25;;/h2-13,22H,14-21,23H2,1H3,(H,35,38);1H;1H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MKNXOEDWWCXCGK-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
633.19279
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C32H38Cl3N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
635.02082
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)NC1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5.O.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)NC1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5.O.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
62.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
633.19279
42
1
0
1
0
0
0
0
3
2