69556706 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 8 8 7 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 23 23 24 25 25 26 26 27 27 28 28 29 29 31 31 31 22 30 31 12 13 42 11 15 43 15 23 19 20 22 25 51 9 10 11 32 12 33 34 13 35 36 14 37 38 39 40 41 16 17 18 19 44 20 45 21 22 46 47 24 48 24 49 50 26 27 28 52 29 53 30 54 30 55 56 57 58 2 1 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 11 4 8 14 37 3 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 7.1962 2.866 9.7942 8.9282 9.7942 12.3923 6.3301 9.7942 10.6603 8.9282 9.7942 10.6603 8.9282 10.6603 8.9282 11.5263 10.6603 8.0622 12.3923 11.5263 8.0622 7.1962 9.7942 8.9282 5.4641 5.4641 4.5981 4.5981 3.732 3.732 2 10.3312 11.2708 10.8723 8.7162 8.3176 9.2573 10.8723 11.2708 8.3176 8.7162 9.7942 8.3913 11.5263 10.1233 12.9292 11.5263 7.5252 10.3312 8.9282 6.3301 6.001 4.5981 4.5981 3.1951 2.31 1.4631 1.69 0.56 0.06 -2.94 0.56 2.06 1.56 2.06 -0.94 -1.44 -1.44 0.06 -2.44 -2.44 0.56 1.56 0.06 1.56 2.06 0.56 2.06 3.06 1.56 3.06 3.56 1.56 0.56 2.06 0.06 1.56 0.56 0.56 -0.63 -1.5477 -0.8574 -0.8574 -1.5477 -0.25 -3.0226 -2.3323 -2.3323 -3.0226 -3.56 0.25 -0.56 1.87 0.25 2.68 3.37 3.37 4.18 2.68 0.25 2.68 -0.56 1.87 1.0969 0.87 0.0231 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 11 14 14 15 16 17 18 21 23 25 25 26 27 28 29 15 23 19 20 4 16 17 18 19 20 21 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 542 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C58B100000000000001F000001E00100000000D2CC19A063FF692C81400A8023777740082882935222009D8A13E6CD88C26FAC4FD9B8431A86CD413C8E9E7B8C1000E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-2-[[4-piperidyl(4-pyridyl)methyl]amino]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-2-[[4-piperidinyl(pyridin-4-yl)methyl]amino]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-methoxyphenyl)-2-[[piperidin-4-yl(pyridin-4-yl)methyl]amino]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-2-[[piperidin-4-yl(pyridin-4-yl)methyl]amino]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-2-[[piperidin-4-yl(pyridin-4-yl)methyl]amino]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-2-[[4-piperidyl(4-pyridyl)methyl]amino]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27N5O2/c1-31-20-6-4-19(5-7-20)28-24(30)21-3-2-12-27-23(21)29-22(17-8-13-25-14-9-17)18-10-15-26-16-11-18/h2-9,12-14,18,22,26H,10-11,15-16H2,1H3,(H,27,29)(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HMNKGGJKNZSGKY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.21647512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)NC(C3CCNCC3)C4=CC=NC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)NC(C3CCNCC3)C4=CC=NC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.21647512 31 1 0 1 0 0 0 0 1 -1