42213477 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 58 59 60 61 62 63 64 65 66 67 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 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 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 27 28 29 30 30 31 31 31 32 32 32 11 16 11 30 67 9 10 13 6 7 8 11 9 33 34 10 35 36 12 37 38 39 40 41 42 14 43 44 15 45 46 17 18 19 20 23 47 48 21 49 22 50 24 51 25 52 27 53 27 54 55 56 57 26 58 26 59 28 60 29 30 31 32 61 62 63 64 65 66 1 1 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 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 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 58 59 60 61 62 63 64 65 66 67 9.5622 8.0622 2 8.0622 8.0622 8.9282 7.1962 7.5622 8.9282 7.1962 8.5622 6.5622 8.0622 6.0622 7.1962 10.0622 5.0622 6.5622 7.1962 6.3301 4.5622 6.0622 11.0622 6.3301 5.4641 5.4641 5.0622 4.5981 3.732 2.866 3.366 2.366 9.5388 9.1403 6.9841 6.5856 8.1448 7.4545 9.1403 9.5388 6.5856 6.9841 5.9796 6.6698 8.2742 8.6728 10.1698 9.4796 4.7522 7.1822 7.7331 6.3301 3.9422 6.3722 11.0622 11.6822 11.0622 6.3301 4.9272 4.7522 2.8291 3.676 3.903 2.903 2.056 1.8291 2 2.694 3.56 -4.672 -0.1721 1.828 1.328 1.328 2.694 0.3279 0.3279 2.694 2.694 -1.172 3.56 -1.672 3.56 3.56 4.426 -2.672 -1.172 4.426 5.292 3.56 -3.172 -1.672 -2.672 5.292 -3.172 -3.672 -4.172 -5.0381 -3.306 1.2203 1.9106 1.9106 1.2203 2.906 3.3046 -0.2547 0.4356 0.4356 -0.2547 2.4819 2.0834 -1.7547 -1.0644 4.1706 3.772 3.0231 4.426 -2.982 -0.5521 4.426 5.829 2.94 3.56 4.18 -3.792 -1.362 5.829 -5.3481 -5.575 -4.7281 -2.996 -2.7691 -3.616 -5.292 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 17 18 19 20 21 22 24 25 17 18 19 20 21 22 24 25 27 27 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 651 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A30000000000000000000000000000000000000003C6080000000000000014000001E00000800000E44E19806320883000600C81220D20808820000200000088801080488082032809111862008648000888807BCC8F08F40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-[[4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)-4-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperidine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperidine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-[[4-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperidine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(3-hydroxy-3-methyl-but-1-ynyl)benzyl]-4-phenethyl-isonipecotic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H35NO3/c1-4-32-26(30)28(17-15-23-8-6-5-7-9-23)18-20-29(21-19-28)22-25-12-10-24(11-13-25)14-16-27(2,3)31/h5-13,31H,4,15,17-22H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZOCVGBOVAZKJLA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.26169398 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H35NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)C#CC(C)(C)O)CCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)C#CC(C)(C)O)CCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.26169398 32 0 0 0 0 0 0 0 1 -1