69850070 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 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27 28 29 29 30 30 31 31 32 17 23 26 10 11 13 13 16 17 20 50 28 31 8 9 12 33 10 34 35 11 36 37 38 39 40 41 42 43 44 14 15 17 18 45 18 19 46 47 48 49 21 22 24 51 25 52 24 25 53 54 27 55 56 28 57 58 29 30 59 32 60 32 61 62 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 10.6603 6.3301 12.3923 13.2583 9.7942 3.732 12.3923 11.5263 13.2583 11.5263 13.2583 12.3923 12.3923 11.5263 11.5263 13.2583 10.6603 12.3923 14.1244 8.9282 8.9282 8.0622 7.1962 8.0622 7.1962 5.4641 4.5981 3.732 2.866 2 2.866 2 11.8554 10.9157 11.3142 13.4704 13.8689 11.3142 10.9157 13.8689 13.4704 11.7723 12.3923 13.0123 10.9893 12.3923 14.4344 14.6613 13.8144 9.7942 9.4651 8.0622 8.0622 6.6592 5.8626 5.0656 4.1996 4.9966 2.866 1.4631 2.866 1.4631 -0 -0.5 -0 1.5 1.5 1 -2 -1.5 -1.5 -0.5 -0.5 -3 1 1.5 2.5 2.5 1 3 3 1 -0 1.5 -0 -0.5 1 0 -0.5 0 -0.5 0 1.5 1 -2.31 -1.3923 -2.0826 -2.0826 -1.3923 0.0826 -0.6077 -0.6077 0.0826 -3 -3.62 -3 2.81 3.62 2.4631 3.31 3.5369 2.12 -0.31 2.12 -1.12 1.31 0.4749 0.4749 -0.9749 -0.9749 -1.12 -0.31 2.12 1.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 13 14 15 16 20 20 21 22 23 23 28 29 30 31 13 16 28 31 14 15 18 18 21 22 24 25 24 25 29 30 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 572 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 1 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 00000371E07BB0000000000000000000000000000000000000003C58B100000000000001F000001E00100000000D0CE19E063FF693C81400A8033777740082882935222009D8213E6CD88C26FAC4FD9B8639A8EED413C8E9E7B8C9201E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(4-methyl-1-piperidyl)-N-[4-[2-(2-pyridyl)ethoxy]phenyl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(4-methyl-1-piperidinyl)-N-[4-[2-(2-pyridinyl)ethoxy]phenyl]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(4-methylpiperidin-1-yl)-<I>N</I>-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(4-methylpiperidin-1-yl)-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(4-methylpiperidin-1-yl)-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(4-methylpiperidino)-N-[4-[2-(2-pyridyl)ethoxy]phenyl]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H30N4O2/c1-19-12-16-30(17-13-19)25-24(11-6-20(2)28-25)26(31)29-22-7-9-23(10-8-22)32-18-14-21-5-3-4-15-27-21/h3-11,15,19H,12-14,16-18H2,1-2H3,(H,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GXOARGTZTCKXNB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.23687621 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H30N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)C2=C(C=CC(=N2)C)C(=O)NC3=CC=C(C=C3)OCCC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)C2=C(C=CC(=N2)C)C(=O)NC3=CC=C(C=C3)OCCC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.23687621 32 0 0 0 0 0 0 0 1 -1