24820079 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 35 8 8 7 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 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 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 27 27 28 29 29 29 26 6 11 14 12 13 41 14 17 44 16 8 9 10 14 11 30 31 12 32 33 13 34 35 15 36 37 38 39 40 16 42 43 19 18 45 46 20 47 48 23 24 21 49 50 22 51 52 25 53 54 26 55 27 56 29 57 58 28 28 59 60 61 62 63 1 1 1 2 1 1 1 1 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 11 2 8 15 36 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 2 6.3962 8.484 8.484 9.984 5.4451 8.484 7.984 9.35 7.6179 6.984 9.35 7.6179 8.984 6.3962 5.4451 10.484 11.484 4.6361 11.984 12.984 13.484 3.7226 4.7406 14.484 2.9136 3.9316 3.0181 14.984 8.5666 7.8763 9.9606 9.562 7.4059 7.0074 7.2654 9.562 9.9606 7.0074 7.4059 8.484 6.144 6.9331 10.294 10.5916 9.9014 11.3763 12.0666 12.0916 11.4014 12.8763 13.5666 13.5916 12.9014 3.6578 5.307 14.3763 15.0666 3.9964 2.5165 15.5209 15.294 14.447 -0.8511 0.82 0.877 -2.8551 0.011 0.511 -0.8551 0.011 -1.3551 -1.3551 0.011 -2.3551 -2.3551 0.011 -0.7981 -0.489 0.877 0.877 -1.0768 1.743 1.743 2.609 -0.6701 -2.0713 2.609 -1.2579 -2.6591 -2.2524 3.4751 0.223 0.6215 -1.4627 -0.7725 -0.7725 -1.4627 0.5634 -2.9377 -2.2474 -2.2474 -2.9377 -3.4751 -1.3644 -1.1081 -0.526 1.4876 1.089 0.2664 0.6649 2.3536 1.9551 1.1324 1.531 3.2196 2.8211 -0.0535 -2.3235 1.9985 2.397 -3.2757 -2.6168 3.1651 4.012 3.7851 3 8 8 8 8 8 8 11 19 19 23 24 26 27 8 23 24 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 548 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 2 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 00000371F07B30000010000000000000000000000001000000003C4000000000000000010000001E0054000001AE1CE19806320082D00000A803217210000200002000040888813800B80820B2809110842000249600888A17BED8E28F00000010000000000000002000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(3-bromophenyl)-4,5-dihydroisoxazol-5-yl]methyl]-N-heptyl-piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(3-bromophenyl)-4,5-dihydroisoxazol-5-yl]methyl]-N-heptyl-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-<I>N</I>-heptylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(3-bromophenyl)-2-isoxazolin-5-yl]methyl]-N-heptyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H34BrN3O2/c1-2-3-4-5-6-12-26-22(28)23(10-13-25-14-11-23)17-20-16-21(27-29-20)18-8-7-9-19(24)15-18/h7-9,15,20,25H,2-6,10-14,16-17H2,1H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QDJAXRQNJLTHNT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.18344 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H34BrN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCNC(=O)C1(CCNCC1)CC2CC(=NO2)C3=CC(=CC=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCNC(=O)C1(CCNCC1)CC2CC(=NO2)C3=CC(=CC=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.18344 29 1 0 1 0 0 0 0 1 -1