44143705 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 8 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 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 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 21 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 31 31 31 12 6 21 30 31 7 8 11 9 10 12 24 9 32 33 10 34 35 36 37 38 39 14 15 13 16 40 41 18 19 17 42 21 43 44 20 22 20 45 46 47 48 49 23 50 51 52 24 53 25 26 27 28 54 29 55 30 56 30 57 58 59 60 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 10.7466 8.044 2.5878 9.8806 9.8806 7.0659 10.7466 9.0146 10.7466 9.0146 9.8806 9.8806 9.0146 10.7466 9.0146 9.0146 9.0146 10.7466 11.6127 9.8806 8.1486 8.1486 7.235 6.5659 5.5714 5.1646 4.9836 4.1701 3.989 3.5823 2 10.9587 11.3572 8.404 8.8025 11.3572 10.9587 8.8025 8.404 8.404 8.8025 8.4776 9.6252 9.2266 11.2836 11.9227 12.1496 11.3027 9.8806 7.8386 7.6116 8.4586 7.1061 5.529 5.2357 3.9179 3.6246 2.5016 1.6356 1.4984 1.8988 4.3933 3.3171 -1.6012 0.3988 4.6012 -1.1012 -1.1012 -0.1012 -0.1012 -2.6012 1.3988 1.8988 -3.1012 -3.1012 2.8988 -4.1012 -4.1012 -2.6012 -4.6012 3.3988 -4.6012 2.992 3.7352 3.6307 2.7171 4.4397 2.6126 4.3351 3.4216 4.1261 -1.6838 -0.9936 -0.9936 -1.6838 -0.2089 0.4814 0.4814 -0.2089 2.0064 1.3162 -2.7912 2.7911 3.4814 -4.4112 -3.1382 -2.2912 -2.0643 -5.2212 -4.0643 -4.9112 -5.1382 2.3856 2.2155 5.0061 2.0462 4.8367 4.4905 4.6277 3.7617 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 11 11 14 15 17 18 21 23 25 25 26 27 28 29 6 21 24 14 15 18 17 20 20 23 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 572 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C608000000000000001D000001E00040000000C0CC19E0632C693100400A903A57252008208002522002898213E6CDA0C66BAC4B19B9431A866C619C8E947BFD8E18E6000004000020000C000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)isoxazol-5-yl]propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-[3-(4-methoxyphenyl)-5-isoxazolyl]-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2,5-dimethylphenyl)piperazino]-3-[3-(4-methoxyphenyl)isoxazol-5-yl]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H29N3O3/c1-18-4-5-19(2)24(16-18)27-12-14-28(15-13-27)25(29)11-10-22-17-23(26-31-22)20-6-8-21(30-3)9-7-20/h4-9,16-17H,10-15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OSECXSGCMLLWLK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.22089180 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H29N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCC3=CC(=NO3)C4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCC3=CC(=NO3)C4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.22089180 31 0 0 0 0 0 0 0 1 -1