68070505 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 21 11 17 20 18 21 15 36 9 10 11 7 8 22 23 9 24 25 10 26 27 28 29 30 31 12 13 32 14 33 15 16 19 17 34 18 19 35 37 38 39 40 41 42 2 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 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 12 11 32 13 33 14 2 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 4.269 6.001 4.269 2.5369 6.001 7.7331 7.7331 6.8671 6.8671 6.001 5.135 5.135 4.269 4.269 3.403 5.135 5.135 4.269 3.403 6.8671 3.403 8.3437 7.9451 7.9451 8.3437 7.2656 6.4685 6.4685 7.2656 5.789 5.3905 5.672 3.732 5.672 2.866 2 7.1771 7.404 6.5571 3.093 2.866 3.713 2.5 -2.5 -3.5 -0.5 2.5 3.5 2.5 4 2 3.5 2 1 0.5 -0.5 -1 -1 -2 -2.5 -2 -2 -4 3.3923 4.0826 1.9174 2.6077 4.475 4.475 1.525 1.525 4.0826 3.3923 0.69 0.81 -0.69 -2.31 -0.81 -2.5369 -1.69 -1.4631 -3.4631 -4.31 -4.5369 8 8 8 8 8 8 14 14 15 16 17 18 15 16 19 17 18 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 365 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A38000000000000000000000000000000000000003C4000000000000000010000001E00000800000C04C198063206830006008802215210008208002020000888000E88C80D272286B11A84702225C6158AB987D0E03C0E21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-hydroxy-4,5-dimethoxy-phenyl)-1-(1-piperidyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-1-(1-piperidinyl)-2-propen-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-3-(2-hydroxy-4,5-dimethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4,5-dimethoxy-2-oxidanyl-phenyl)-1-piperidin-1-yl-prop-2-en-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-hydroxy-4,5-dimethoxy-phenyl)-1-piperidino-prop-2-en-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21NO4/c1-20-14-10-12(13(18)11-15(14)21-2)6-7-16(19)17-8-4-3-5-9-17/h6-7,10-11,18H,3-5,8-9H2,1-2H3/b7-6+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BWPGEEVSDRCDGF-VOTSOKGWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.14705815 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C(=C1)C=CC(=O)N2CCCCC2)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C(=C1)/C=C/C(=O)N2CCCCC2)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.14705815 21 0 0 0 1 1 0 0 1 -1