68737387 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 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 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 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 27 27 28 29 29 29 30 30 30 31 31 32 32 32 12 26 31 32 8 9 12 10 11 13 13 21 26 29 53 10 33 34 11 35 36 37 38 39 40 14 15 16 17 19 41 18 22 23 42 24 25 20 43 21 26 44 27 45 24 46 47 28 48 28 49 50 30 51 52 31 54 55 56 57 58 59 60 2 2 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 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 11.5263 3.732 2.866 9.7942 8.0622 7.1962 4.5981 8.9282 9.7942 8.0622 8.9282 10.6603 7.1962 10.6603 6.3301 11.5263 9.7942 11.5263 5.4641 5.4641 6.3301 12.4202 9.7942 10.6603 12.4202 4.5981 13.3263 13.3263 3.732 3.732 2.866 2 9.3267 8.5297 10.0063 10.4048 7.8501 7.4516 8.5297 9.3267 6.3301 9.2573 4.9272 6.3301 12.4131 9.2573 10.6603 12.4131 13.862 13.862 3.52 3.1215 5.135 3.9441 4.3426 2.654 2.2554 1.69 1.4631 2.31 1.9827 -0.5173 -5.0173 1.9827 0.9827 -0.5173 -2.0173 2.4827 0.9827 1.9827 0.4827 2.4827 0.4827 3.4827 0.9827 3.9827 3.9827 4.9827 0.4827 -0.5173 -1.0173 3.448 4.9827 5.4827 5.5173 -1.0173 3.9618 5.0035 -2.5173 -3.5173 -4.0173 -5.5173 2.9576 2.9576 0.4001 1.0903 2.5653 1.875 0.0077 0.0077 1.6027 3.6727 0.7927 -1.6373 2.828 5.2927 6.1027 6.1373 3.6498 5.3156 -1.9347 -2.625 -2.3273 -4.0999 -3.4097 -3.4347 -4.125 -4.9804 -5.8273 -6.0543 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 13 14 14 15 16 16 17 18 18 19 20 22 23 25 27 13 21 15 16 17 19 18 22 23 24 25 20 21 27 24 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 622 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07BB0000000000000000000000000000000000000003C7881000000000000C1D400001E00100000000C00E19A063FB0D3C81400A8023377740082802935022009D8A13864D88860FAC0DD919421886A9602C8C9E71889C08E80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-6-[4-[1-naphthalenyl(oxo)methyl]-1-piperazinyl]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-methoxypropyl)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-6-(4-naphthalen-1-ylcarbonylpiperazin-1-yl)pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-6-[4-(1-naphthoyl)piperazino]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H28N4O3/c1-32-17-5-12-26-24(30)20-10-11-23(27-18-20)28-13-15-29(16-14-28)25(31)22-9-4-7-19-6-2-3-8-21(19)22/h2-4,6-11,18H,5,12-17H2,1H3,(H,26,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JJGRANRSZJUQKH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.21614077 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H28N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.21614077 32 0 0 0 0 0 0 0 1 -1