3236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18 19 19 19 11 3 4 8 5 22 23 6 20 21 7 26 27 7 24 25 28 29 9 30 31 10 11 32 33 34 35 12 13 14 16 36 17 37 16 17 18 38 39 19 40 41 42 43 44 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 9 8 10 11 32 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 2 4.5981 5.4641 4.5981 6.3301 5.4641 6.3301 3.732 3.732 4.5981 2.866 2.866 2 3.732 2.866 2 3.732 2.866 2 4.386 3.9875 5.0656 5.8626 5.8626 5.0656 6.5422 6.9407 6.9407 6.5422 3.52 3.1215 3.732 4.2881 5.135 4.9081 1.4631 4.269 1.4631 4.269 3.0781 3.4766 1.69 1.4631 2.31 1 2.5 2 3.5 2.5 4 3.5 2 1 0.5 0.5 -0.5 -1 -1 -2.5 -2 -2 -3.5 -4 4.0826 3.3923 1.525 1.525 4.475 4.475 1.9174 2.6077 3.3923 4.0826 2.5826 1.8923 0.38 -0.0369 0.19 1.0369 -0.69 -0.69 -2.31 -2.31 -4.0826 -3.3923 -3.4631 -4.31 -4.5369 3 8 8 8 8 8 8 9 12 12 13 14 15 15 10 13 14 16 17 16 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A20000000000000000000000000000000000000003C4000000000000000010000001E00000000000D04C198043200830000008802A05200000200002400000888010800C808203A8095108421002080008889871888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-ethylphenyl)-2-methyl-3-(1-piperidyl)propan-1-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-ethylphenyl)-2-methyl-3-piperidin-1-yl-propan-1-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-ethylphenyl)-2-methyl-3-piperidino-propan-1-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SQUNAWUMZGQQJD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 259.193614 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H25NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 259.3865 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 20.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 259.193614 19 1 0 1 0 0 0 0 1 7