45196044 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 8 8 8 8 7 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 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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 25 25 26 26 27 27 28 28 29 30 31 31 31 13 17 15 20 13 30 9 12 14 24 30 57 8 9 11 13 10 32 33 34 35 12 36 37 15 38 39 40 41 16 42 43 44 45 18 19 23 46 47 21 48 22 49 25 26 24 50 24 51 52 53 54 27 55 28 56 29 58 29 59 60 31 61 62 63 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 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 7 8 9 11 13 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 58 59 60 61 62 63 8.5 5 7 10.4641 7.866 8.732 7 6.134 7.866 6.134 6.5 7 7.5 8.732 5.5 8.732 9 7.866 9.5981 4 7.866 9.5981 10 8.732 3.5 3.5 2.5 2.5 2 9.5981 9.5981 5.9219 5.5234 8.4766 8.0781 5.5234 5.9219 7.0826 6.3923 6.6015 7.3985 9.3426 8.9441 4.9174 5.6077 9.1077 8.4174 7.3291 10.135 7.3291 10.135 10 10.62 10 3.81 3.81 8.1951 2.19 2.19 1.38 8.9781 9.5981 10.2181 3.317 4.183 4.183 -3.549 0.951 -3.549 2.451 1.951 1.951 0.951 3.317 0.451 3.317 0.451 3.317 -0.549 4.183 -1.049 -1.049 4.183 -2.049 -2.049 4.183 -2.549 3.317 5.049 3.317 5.049 4.183 -4.049 -5.049 2.5336 1.8433 1.8433 2.5336 1.0586 0.3684 3.529 3.9276 -0.024 -0.024 0.3433 1.0336 3.1049 2.7064 4.7936 4.3951 -0.739 -0.739 -2.359 -2.359 3.563 4.183 4.803 2.78 5.586 -3.859 2.78 5.586 4.183 -5.049 -5.669 -5.049 3 8 8 8 8 8 8 8 8 8 8 8 8 7 16 16 18 19 20 20 21 22 25 26 27 28 11 18 19 21 22 25 26 24 24 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 570 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000000000000003C6080000000000000014000001E00100000000E0CE1980632CE83C00400880225D258008208002122000888010E6C880C263AC4B19B863828E6D411C8E807FAD1020F08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-acetamidobenzyl)-3-(2-phenoxyethyl)nipecotic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H32N2O4/c1-3-30-24(29)25(15-17-31-23-8-5-4-6-9-23)14-7-16-27(19-25)18-21-10-12-22(13-11-21)26-20(2)28/h4-6,8-13H,3,7,14-19H2,1-2H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UZDDLQFOEXOJAP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.23620751 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H32N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1(CCCN(C1)CC2=CC=C(C=C2)NC(=O)C)CCOC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1(CCCN(C1)CC2=CC=C(C=C2)NC(=O)C)CCOC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.23620751 31 1 0 1 0 0 0 0 1 -1