56276946 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 56 57 58 59 60 61 62 63 64 65 66 67 8 8 8 7 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 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 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 34 34 34 35 35 35 12 14 33 34 8 9 12 10 11 14 19 25 53 19 24 10 36 37 11 38 39 40 41 42 43 13 15 44 45 17 16 46 47 18 48 49 19 20 21 22 23 50 26 51 27 52 24 54 55 29 30 28 56 28 57 58 31 59 32 60 33 61 33 62 35 63 64 65 66 67 2 2 1 1 1 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 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 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 56 57 58 59 60 61 62 63 64 65 66 67 4.5981 9.7942 14.1244 6.3301 8.0622 10.6603 9.7942 6.3301 7.1962 7.1962 8.0622 5.4641 5.4641 8.9282 4.5981 4.5981 8.9282 3.732 9.7942 8.0622 3.732 2.866 8.0622 8.9282 11.5263 2.866 2 2 12.3923 11.5263 13.2583 12.3923 13.2583 14.9904 15.8564 5.7196 6.1181 7.5947 6.7976 6.7976 7.5947 8.6728 8.2742 6.0747 5.6762 3.9875 4.386 5.2087 4.8101 7.5252 4.269 2.866 10.6603 7.5252 8.9282 2.866 1.4631 1.4631 12.3923 10.9893 13.7953 12.3923 15.3889 14.5919 15.5464 16.3933 16.1664 -0.25 -1.25 -4.75 -0.25 -1.25 -2.75 -4.25 -1.25 0.25 -1.75 -0.25 0.25 1.25 -1.75 1.75 2.75 -2.75 3.25 -3.25 -3.25 4.25 2.75 -4.25 -4.75 -3.25 4.75 3.25 4.25 -2.75 -4.25 -3.25 -4.75 -4.25 -4.25 -4.75 -1.1423 -1.8326 0.7249 0.7249 -2.225 -2.225 -0.3577 0.3326 1.1423 1.8326 1.8577 1.1674 2.6423 3.3326 -2.94 4.56 2.13 -2.13 -4.56 -5.37 5.37 2.94 4.56 -2.13 -4.56 -2.94 -5.37 -3.775 -3.775 -5.2869 -5.06 -4.2131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 17 17 18 18 20 21 22 23 25 25 26 27 29 30 31 32 19 24 19 20 21 22 23 26 27 24 29 30 28 28 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 653 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C788100000000000001D000001E00100000000C0CE19A063FF693C81400A8023777740082882935222009D8213E6CD88C66FAC4FD9B9639A8ECD613C8E9E7B8C9808E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]-4-phenyl-butan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[[2-(4-ethoxyanilino)-3-pyridinyl]-oxomethyl]-1-piperazinyl]-4-phenyl-1-butanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[2-[(4-ethoxyphenyl)amino]pyridin-3-yl]carbonylpiperazin-1-yl]-4-phenyl-butan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-phenyl-1-[4-[2-(p-phenetidino)nicotinoyl]piperazino]butan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H32N4O3/c1-2-35-24-15-13-23(14-16-24)30-27-25(11-7-17-29-27)28(34)32-20-18-31(19-21-32)26(33)12-6-10-22-8-4-3-5-9-22/h3-5,7-9,11,13-17H,2,6,10,12,18-21H2,1H3,(H,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DHYABKGAMKGBJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.24744090 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H32N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)N3CCN(CC3)C(=O)CCCC4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)N3CCN(CC3)C(=O)CCCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.24744090 35 0 0 0 0 0 0 0 1 -1