23724248 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 8 8 8 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 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 3 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 29 18 22 20 21 29 58 30 59 29 30 11 12 14 9 10 13 31 11 32 33 12 34 35 36 37 38 39 40 41 42 15 43 44 16 17 18 45 19 46 20 20 47 23 48 49 50 51 52 24 25 26 53 27 54 28 55 28 56 57 30 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 2 1 2 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 7.0749 8.807 3.135 0.5369 2.269 1.403 9.673 11.405 10.539 11.405 9.673 10.539 12.2711 8.807 8.807 7.9409 9.673 7.9409 9.673 8.807 9.673 6.2089 9.673 10.539 8.807 10.539 8.807 9.673 2.269 1.403 11.942 10.1405 10.9375 12.0156 11.6171 9.0624 9.4609 10.9375 10.1405 11.9611 12.808 12.5811 8.1964 8.5949 7.404 10.2099 10.2099 9.885 10.2836 5.8989 5.672 6.5189 11.0759 8.27 11.0759 8.27 9.673 3.672 0 5.5369 6.5369 5.0785 5.5785 6.5785 4.0785 2.0369 1.0369 0.5369 2.0369 1.0369 2.5369 0.5369 2.5369 3.5369 4.0369 4.0369 5.0369 5.0369 5.5369 7.0369 5.0369 8.0369 8.5369 8.5369 9.5369 9.5369 10.0369 5.5785 5.0785 1.3469 0.062 0.062 1.9293 2.6196 1.1446 0.4543 3.0119 3.0119 0 0.2269 1.0739 2.6446 1.9543 3.7269 3.7269 5.3469 6.4543 7.1446 5.5739 4.7269 4.5 8.2269 8.2269 9.8469 9.8469 10.6569 5.3885 5.2685 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 19 23 23 24 25 26 27 16 17 18 19 20 20 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 419 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000000000000003C6080000000000000014000001E00000800000D04E19806320E83000600880220D208028208002020000888004E8C880D262284B11B86382AE4C0118BA807B0D0320E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-benzyloxy-3-methoxy-phenyl)methyl]-4-methyl-piperidine;oxalic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methylpiperidine;oxalic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methylpiperidine;oxalic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methylpiperidine;oxalic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanedioic acid;1-[(3-methoxy-4-phenylmethoxy-phenyl)methyl]-4-methyl-piperidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-benzoxy-3-methoxy-benzyl)-4-methyl-piperidine;oxalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H27NO2.C2H2O4/c1-17-10-12-22(13-11-17)15-19-8-9-20(21(14-19)23-2)24-16-18-6-4-3-5-7-18;3-1(4)2(5)6/h3-9,14,17H,10-13,15-16H2,1-2H3;(H,3,4)(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HJMJUHYWKGTHMH-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.19948764 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H29NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OC.C(=O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OC.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.19948764 30 0 0 0 0 0 0 0 2 -1