3244650 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 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 20 21 22 22 22 23 23 23 12 6 15 19 22 20 23 10 11 12 13 8 9 24 25 10 26 27 11 28 29 30 31 32 33 13 14 15 34 16 17 18 19 35 21 36 20 21 37 38 39 40 41 42 43 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 6.6804 3.7891 2.866 4.5981 5.2791 4.0981 4.4656 5.4602 3.8779 5.8669 4.2846 5.6859 5.0981 5.4071 4.5981 4.5981 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 4.6366 3.9084 6.0618 5.4169 3.4472 3.3639 6.2976 6.3809 3.683 4.3278 5.9967 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 1.9491 0.2935 -3.2942 -4.2942 2.9672 1.2446 4.7942 4.6897 3.9852 3.7762 3.0717 2.0536 1.2446 0.2935 -0.2942 -1.2942 -1.7942 -1.7942 -2.7942 -3.2942 -2.7942 -2.7942 -4.7942 5.3902 5.066 4.8397 5.3082 4.4312 3.6385 3.3302 4.1229 2.9217 2.4532 0.1019 -1.4842 -1.4842 -3.1042 -2.2573 -2.4842 -3.3312 -5.3312 -5.1043 -4.2573 8 8 8 8 8 8 8 8 8 8 8 2 2 6 13 14 16 16 17 18 19 20 6 15 13 14 15 17 18 19 21 20 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C400000000000000001C000001E00040000000C0CC19E06328693100400A903A5725200820800262200289821BEECDA0D663A84B59B9431AA66C6198AE9C7FFECBCCE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(3,4-dimethoxyphenyl)isoxazol-3-yl]-(1-piperidyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(3,4-dimethoxyphenyl)-3-isoxazolyl]-(1-piperidinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-piperidin-1-ylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-piperidin-1-ylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-piperidin-1-yl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(3,4-dimethoxyphenyl)isoxazol-3-yl]-piperidino-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N2O4/c1-21-14-7-6-12(10-16(14)22-2)15-11-13(18-23-15)17(20)19-8-4-3-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XRFYLWLLLDROAO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.14230712 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=CC(=NO2)C(=O)N3CCCCC3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=CC(=NO2)C(=O)N3CCCCC3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.14230712 23 0 0 0 0 0 0 0 1 -1