24819213 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 8 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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 24 24 25 25 26 27 27 28 29 29 29 30 30 30 8 15 13 6 18 20 23 11 12 13 14 19 22 9 10 31 11 32 33 12 34 35 36 37 38 39 14 16 17 19 18 40 21 41 20 42 43 44 22 45 46 26 27 25 26 29 28 30 47 28 48 49 50 51 52 53 54 55 1 1 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 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 55 10.0091 10.8751 8.0604 5.9781 10.0091 9.0385 12.6072 10.0091 9.1431 10.8751 9.1431 10.8751 10.0091 9.1431 10.8751 8.2295 10.8751 7.5604 11.7411 6.5659 11.7411 12.6072 4.9836 3.5823 2.9945 4.5768 4.3958 3.4013 3.1756 2 9.4722 8.931 8.5325 11.4857 11.0872 8.5325 8.931 11.0872 11.4857 8.1006 10.3382 11.7411 6.7368 6.0086 11.7411 13.1441 4.9413 4.648 3.0368 3.742 2.9234 2.6092 2.0648 1.3834 1.9352 2.1227 -2.3773 -3.5797 -3.4182 -0.8773 -3.3718 2.6227 1.1227 0.6227 0.6227 -0.3773 -0.3773 -1.8773 -2.3773 2.6227 -1.9706 3.6227 -2.7137 2.1227 -2.6092 4.1227 3.6227 -3.3137 -2.2956 -3.1046 -2.4001 -4.1227 -4.0182 -1.3821 -3.0001 1.4327 1.2053 0.515 0.515 1.2053 -0.2696 -0.9599 -0.9599 -0.2696 -1.3641 3.9327 1.5027 -2.0132 -2.3374 4.7427 3.9327 -1.8985 -4.6891 -4.5198 -1.1299 -0.8157 -1.6342 -2.3835 -2.9353 -3.6167 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 7 7 14 15 15 16 17 21 23 23 24 24 25 27 6 18 14 19 22 16 17 19 18 21 22 26 27 25 26 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C588000000000000001F000001E00040000000C1CE19E063E8693181400A903B577560682882037622028D821FF6CDA0F66FAC4B59F9739A8E6C619DAE9C7BFD4920EA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(3,4-dimethylphenoxy)methyl]isoxazol-3-yl]-[4-(3-pyridyloxy)-1-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl]-[4-(3-pyridinyloxy)-1-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(3,4-dimethylphenoxy)methyl]isoxazol-3-yl]-[4-(3-pyridyloxy)piperidino]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O4/c1-16-5-6-19(12-17(16)2)28-15-21-13-22(25-30-21)23(27)26-10-7-18(8-11-26)29-20-4-3-9-24-14-20/h3-6,9,12-14,18H,7-8,10-11,15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FJOGYEJMKCZEEM-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 2021.05.07 407.18450629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.18450629 30 0 0 0 0 0 0 0 1 -1