55967105 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 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 32 32 32 33 33 33 14 20 31 32 14 15 16 11 20 54 22 26 56 22 25 9 10 14 34 12 35 36 13 37 38 18 19 39 17 40 41 17 42 43 18 44 45 19 46 47 48 49 50 51 52 53 21 22 23 24 55 25 57 58 27 28 29 59 30 60 31 61 31 62 33 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 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 5.4641 6.3301 10.6603 4.5981 4.5981 7.1962 6.3301 3.732 3.732 2.866 4.5981 2.866 2 4.5981 3.732 5.4641 2 3.732 5.4641 5.4641 5.4641 6.3301 4.5981 4.5981 5.4641 8.0622 8.9282 8.0622 9.7942 8.9282 9.7942 11.5263 12.3923 3.732 4.3426 3.9441 2.4675 3.2646 5.135 3.2646 2.4675 1.3894 1.788 3.52 3.1215 6.0747 5.6762 1.788 1.3894 3.1215 3.52 5.6762 6.0747 4.0611 4.0611 7.1962 4.0611 5.4641 8.9282 7.5252 10.3312 8.9282 11.9248 11.1278 12.0823 12.9292 12.7023 3.25 -1.25 -4.75 1.75 -1.25 -2.75 -4.25 3.25 4.25 2.75 -0.25 4.75 3.25 2.75 1.25 1.25 4.25 0.25 0.25 -1.75 -2.75 -3.25 -3.25 -4.25 -4.75 -3.25 -2.75 -4.25 -3.25 -4.75 -4.25 -4.25 -4.75 2.63 4.1423 4.8326 2.275 2.275 -0.56 5.225 5.225 3.3577 2.6674 1.8326 1.1423 1.1423 1.8326 4.8326 4.1423 0.3577 -0.3326 -0.3326 0.3577 -1.56 -2.94 -2.13 -4.56 -5.37 -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 7 7 21 21 23 24 26 26 27 28 29 30 22 25 22 23 24 25 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 623 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C788100000000000001C000001E00100000000D2CE19A063FF693C81400A8023777740082882935222009D8A13E6CD88C26FAC4FD9B8639A8ECD613C8E9E7B8C9008E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-(cyclohexanecarbonyl)-4-piperidyl]-2-(4-ethoxyanilino)pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[cyclohexyl(oxo)methyl]-4-piperidinyl]-2-(4-ethoxyanilino)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(4-ethoxyanilino)pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(4-ethoxyanilino)pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1-cyclohexylcarbonylpiperidin-4-yl)-2-[(4-ethoxyphenyl)amino]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-(cyclohexanecarbonyl)-4-piperidyl]-2-(p-phenetidino)nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H34N4O3/c1-2-33-22-12-10-20(11-13-22)28-24-23(9-6-16-27-24)25(31)29-21-14-17-30(18-15-21)26(32)19-7-4-3-5-8-19/h6,9-13,16,19,21H,2-5,7-8,14-15,17-18H2,1H3,(H,27,28)(H,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZYIWUZKHLHRVCE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.26309096 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H34N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NC3CCN(CC3)C(=O)C4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NC3CCN(CC3)C(=O)C4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.26309096 33 0 0 0 0 0 0 0 1 -1