24790866 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 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 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 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 13 6 20 21 22 10 11 13 17 18 16 8 9 12 30 10 31 32 11 33 34 35 36 37 38 14 15 16 17 39 18 40 19 41 42 20 43 21 44 45 23 24 25 27 26 28 29 46 29 47 48 49 50 51 52 53 54 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 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 9.8806 7.0659 4.9836 9.0146 9.0146 8.044 9.0146 8.1486 9.8806 8.1486 9.8806 9.0146 9.0146 8.1486 9.8806 8.1486 8.1486 9.8806 7.235 6.5659 5.5714 3.989 3.4013 3.5823 2.4067 2.5878 3.808 4.1701 2 8.4776 7.9365 7.538 10.4912 10.0927 7.538 7.9365 10.0927 10.4912 7.6116 10.4175 7.6116 10.4175 7.1061 5.7422 5.0141 2.0423 2.3356 3.2416 4.0602 4.3744 4.6717 4.5345 3.6685 1.3834 -1.9205 -3.123 -2.9614 -0.4205 4.5795 -2.9151 1.5795 1.0795 1.0795 0.0795 0.0795 2.5795 -1.4205 3.0795 3.0795 -1.9205 4.0795 4.0795 -1.5138 -2.2569 -2.1524 -2.8569 -3.6659 -1.9434 -3.5614 -1.8388 -4.5795 -1.1343 -2.6478 1.8895 1.6621 0.9718 0.9718 1.6621 0.1871 -0.5031 -0.5031 0.1871 2.7695 2.7695 4.3895 4.3895 -0.9073 -1.5564 -1.8806 -4.063 -1.2724 -4.8316 -5.1459 -4.3273 -1.4988 -0.6328 -0.7699 -2.583 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 12 12 14 15 16 19 22 22 23 24 25 26 6 20 17 18 16 14 15 17 18 19 20 23 24 25 26 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 522 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C588000000000000001F000001E00040000000D0CE19E063E8693181400A903B577560282882037222028D821FE6CDA0D667AC4B59F9639A8E6C619CAE9C7BFD4620E80000200000800000000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-[(2,6-dimethylphenoxy)methyl]isoxazol-3-yl]-[4-(4-pyridyl)-1-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl]-(4-pyridin-4-yl-1-piperidinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-[(2,6-dimethylphenoxy)methyl]isoxazol-3-yl]-[4-(4-pyridyl)piperidino]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H25N3O3/c1-16-4-3-5-17(2)22(16)28-15-20-14-21(25-29-20)23(27)26-12-8-19(9-13-26)18-6-10-24-11-7-18/h3-7,10-11,14,19H,8-9,12-13,15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WNSNPYIHDMIFOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.18959167 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H25N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=CC=C1)C)OCC2=CC(=NO2)C(=O)N3CCC(CC3)C4=CC=NC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=CC=C1)C)OCC2=CC(=NO2)C(=O)N3CCC(CC3)C4=CC=NC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.18959167 29 0 0 0 0 0 0 0 1 -1