24817742 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 17 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 2 2 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 24 25 25 25 26 26 26 27 28 30 30 30 31 31 31 29 9 16 14 7 19 21 24 12 13 14 15 20 23 10 11 32 12 33 34 13 35 36 37 38 39 40 15 17 18 20 19 41 22 42 21 43 44 45 23 46 47 27 28 28 29 30 27 29 31 48 49 50 51 52 53 54 55 1 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 2 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 55 3.732 4.0589 6.6804 3.7891 3.732 5.2791 4.0981 4.8278 4.4656 5.4602 3.8779 5.8669 4.2846 5.6859 5.0981 4.6467 5.4071 5.6412 4.5981 4.24 4.5981 6.229 5.8223 3.732 2.866 4.5981 4.5981 2.866 3.732 2 5.4641 4.8301 6.0618 5.4169 3.4472 3.3639 6.2976 6.3809 3.683 4.3278 5.9967 5.8934 3.6234 4.8101 5.2087 6.8456 6.1867 5.135 2.3291 1.69 1.4631 2.31 5.1541 6.001 5.7741 -7.0168 4.4852 0.7265 -0.929 -3.0168 1.7446 0.022 7.0168 3.5717 3.4672 2.7627 2.5536 1.8491 0.831 0.022 5.2942 -0.929 5.1897 -1.5168 6.2078 -2.5168 5.9987 6.9123 -4.0168 -5.5168 -5.5168 -4.5168 -4.5168 -6.0168 -6.0168 -6.0168 4.0733 3.6172 4.0856 3.2087 2.416 2.1076 2.9003 1.6991 1.2306 -1.1206 4.6233 6.2726 -3.0994 -2.4092 5.9339 7.4139 -4.2068 -4.2068 -5.4799 -6.3268 -6.5538 -6.5538 -6.3268 -5.4799 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 8 8 15 16 16 17 18 22 24 24 25 25 26 26 7 19 15 20 23 17 18 20 19 22 23 27 28 28 29 27 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 577 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07B38000400000000000000000000000001600000003C588000000000000001F000001E02040000000C1EE19E263E8693181400A903B577560682882037662028D821FF6EDA0F66FAC5B79F9739A8E6C619DAE9C7BFD4520E00200300000100000040060000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-[(4-chloro-3,5-dimethyl-phenoxy)methyl]isoxazol-3-yl]-[4-(3-pyridyloxy)-1-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl]-[4-(3-pyridinyloxy)-1-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-[(4-chloro-3,5-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 2021.10.14 [5-[(4-chloro-3,5-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 2021.10.14 [5-[(4-chloranyl-3,5-dimethyl-phenoxy)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 2021.10.14 [5-[(4-chloro-3,5-dimethyl-phenoxy)methyl]isoxazol-3-yl]-[4-(3-pyridyloxy)piperidino]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24ClN3O4/c1-15-10-19(11-16(2)22(15)24)29-14-20-12-21(26-31-20)23(28)27-8-5-17(6-9-27)30-18-4-3-7-25-13-18/h3-4,7,10-13,17H,5-6,8-9,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HLWONCQJHUCTGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.1455339 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24ClN3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1Cl)C)OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1Cl)C)OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.1455339 31 0 0 0 0 0 0 0 1 -1