3152 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 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 7 6 6 6 6 6 6 6 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 13 20 27 21 28 10 11 16 6 8 9 29 7 30 31 12 13 32 10 35 36 11 33 34 39 40 37 38 14 41 42 15 15 17 18 19 43 44 20 45 21 46 22 23 21 24 47 25 48 26 49 26 50 51 52 53 54 55 56 57 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 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 7 6 12 13 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 45 46 47 48 49 50 51 52 53 54 55 56 57 5.855 2 2 8.6279 7.6279 7.1279 6.1279 8.6279 7.1279 9.1279 7.6279 5.5443 5.5443 4.5981 4.5981 9.1279 3.732 3.732 10.1279 2.866 2.866 10.6279 10.6279 11.6279 11.6279 12.1279 2 2 7.9379 7.7105 7.0202 6.4096 6.653 6.653 9.2105 8.5202 7.0453 7.7356 9.6028 9.6028 5.2933 6.0817 8.5453 9.2356 3.732 3.732 10.3179 10.3179 11.9379 11.9379 12.7479 1.38 2 2.62 2.62 2 1.38 2.9203 0.1651 2.1651 -1.433 0.299 1.1651 1.1651 0.299 -0.567 -0.567 -1.433 0.3603 1.9698 0.6651 1.6651 -2.299 0.1651 2.1651 -2.299 0.6651 1.6651 -1.433 -3.1651 -1.433 -3.1651 -2.299 -0.8349 3.1651 0.836 1.3771 1.7756 0.6128 -0.1685 -0.9655 0.5111 0.9096 -1.6451 -2.0436 -0.9655 -0.1685 -0.2066 0.0511 -2.5111 -2.9096 -0.4549 2.7851 -0.8961 -3.702 -0.8961 -3.702 -2.299 -0.8349 -1.4549 -0.8349 3.1651 3.7851 3.1651 3 8 8 8 8 8 8 8 8 8 8 8 8 7 14 14 15 17 18 19 19 20 22 23 24 25 6 15 17 18 20 21 22 23 21 24 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E07A30000000000000000000000000000001800000003C6080000000000060014000001E00000000000D04C198063206830004008802A05200008208002420000888010E8CC80D263284B51B84312A64C0118AA9879ACCF0CEA0000100001040004000020000208001000008000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-indan-1-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-2,3-dihydroinden-1-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-indan-1-one InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 ADEBPBSSDYVVLD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 4.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 379.214744 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C24H29NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 379.49196 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 38.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 379.214744 28 1 0 1 0 0 0 0 1 2