68737389 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 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 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 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 26 26 27 27 28 28 28 29 29 29 30 30 31 32 32 33 33 33 12 25 32 33 8 9 12 10 11 13 13 21 25 28 54 10 34 35 11 36 37 38 39 40 41 14 16 15 42 43 17 19 18 44 22 45 20 46 24 47 21 25 48 23 26 24 27 49 30 50 31 51 29 52 53 32 55 56 31 57 58 59 60 61 62 63 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 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 13.2583 7.1962 2.866 12.3923 10.6603 8.9282 6.3301 12.3923 11.5263 11.5263 10.6603 13.2583 9.7942 14.1244 14.9904 9.7942 15.8564 8.9282 14.9904 8.0622 8.0622 16.7224 16.7224 15.8564 7.1962 17.6164 17.6164 5.4641 4.5981 18.5224 18.5224 3.732 2 12.6044 13.0029 11.9248 11.1278 11.1278 11.9248 10.4482 10.0497 13.7258 14.5229 10.3312 15.8564 8.9282 14.4534 7.5252 15.8564 17.6092 17.6092 5.0656 5.8626 6.3301 4.9966 4.1996 19.0582 19.0582 3.3335 4.1306 1.69 1.4631 2.31 2.4827 -3.0173 -1.5173 0.9827 -0.0173 -0.0173 -1.5173 -0.0173 1.4827 -0.5173 0.9827 1.4827 -0.5173 0.9827 1.4827 -1.5173 0.9827 -2.0173 2.4827 -1.5173 -0.5173 1.4827 2.4827 2.9827 -2.0173 0.948 3.0173 -2.0173 -1.5173 1.4619 2.5035 -2.0173 -2.0173 -0.5999 0.0903 1.9576 1.9576 -0.9923 -0.9923 1.5653 0.875 0.5077 0.5077 -1.8273 0.3627 -2.6373 2.7927 -0.2073 3.6027 0.328 3.6373 -2.4923 -2.4923 -0.8973 -1.0424 -1.0424 1.1498 2.8156 -2.4923 -2.4923 -1.4804 -2.3273 -2.5543 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 13 15 15 16 17 18 19 20 22 22 23 23 26 27 30 13 21 16 17 19 18 22 20 24 21 23 26 24 27 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 637 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C7881000000000000C1D400001E00100000000C00E19A063FB0D3C81400A8023377740082802935022009D8A13864D88860FAC0DD919421886A9602C8C9E71889C08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-6-[4-[2-(2-naphthyl)acetyl]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-[2-(2-naphthalenyl)-1-oxoethyl]-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-(2-naphthalen-2-ylacetyl)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-(2-naphthalen-2-ylacetyl)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-(2-naphthalen-2-ylethanoyl)piperazin-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-[2-(2-naphthyl)acetyl]piperazino]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H30N4O3/c1-33-16-4-11-27-26(32)23-9-10-24(28-19-23)29-12-14-30(15-13-29)25(31)18-20-7-8-21-5-2-3-6-22(21)17-20/h2-3,5-10,17,19H,4,11-16,18H2,1H3,(H,27,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IBDFDSWZQWXOOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.23179083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H30N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)CC3=CC4=CC=CC=C4C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)CC3=CC4=CC=CC=C4C=C3 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 2021.05.07 446.23179083 33 0 0 0 0 0 0 0 1 -1