68739465 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 25 25 26 26 27 27 27 28 28 28 29 29 30 31 31 32 32 32 13 24 31 32 8 9 12 10 11 13 12 21 24 27 51 10 33 34 11 35 36 37 38 39 40 15 14 16 17 18 41 19 42 23 43 20 44 22 25 21 24 45 23 26 46 29 47 30 48 28 49 50 31 52 53 30 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 2 1 2 1 1 1 2 1 1 1 1 2 2 1 1 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 13.2583 7.1962 2.866 10.6603 12.3923 8.9282 6.3301 11.5263 10.6603 12.3923 11.5263 9.7942 13.2583 14.1244 9.7942 14.9904 14.1244 8.9282 15.8564 8.0622 8.0622 15.8564 14.9904 7.1962 16.7503 16.7503 5.4641 4.5981 17.6564 17.6564 3.732 2 11.9248 11.1278 10.0497 10.4482 13.0029 12.6044 11.1278 11.9248 10.3312 14.9904 13.5874 8.9282 7.5252 14.9904 16.7432 16.7432 5.8626 5.0656 6.3301 4.1996 4.9966 18.1922 18.1922 4.1306 3.3335 2.31 1.4631 1.69 -2.75 2.75 1.25 -0.25 -1.25 -0.25 1.25 0.25 -1.25 -0.25 -1.75 0.25 -1.75 -1.25 1.25 -1.75 -0.25 1.75 -1.25 1.25 0.25 -0.25 0.25 1.75 -1.7847 0.2847 1.75 1.25 -1.2708 -0.2292 1.75 1.75 0.7249 0.7249 -1.1423 -1.8326 -0.3577 0.3326 -2.225 -2.225 1.56 -2.37 0.06 2.37 -0.06 0.87 -2.4046 0.9046 2.225 2.225 0.63 0.7751 0.7751 -1.5829 0.0829 2.225 2.225 2.2869 2.06 1.2131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 12 14 14 15 16 17 18 19 19 20 22 22 25 26 29 12 21 15 16 17 18 19 23 20 22 25 21 23 26 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 622 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 00000371E07BB0000000000000000000000000000000000000003C7881000000000000C1D400001E00100000000C00E19A063FB0D3C81400A8023377740082802935022009D8A13864D88860FAC0DD919421886A9602C8C9E71889C08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-methoxypropyl)-6-[4-(naphthalene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-methoxypropyl)-6-[4-[2-naphthalenyl(oxo)methyl]-1-piperazinyl]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-methoxypropyl)-6-[4-(naphthalene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-methoxypropyl)-6-[4-(naphthalene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-methoxypropyl)-6-(4-naphthalen-2-ylcarbonylpiperazin-1-yl)pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-methoxypropyl)-6-[4-(2-naphthoyl)piperazino]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H28N4O3/c1-32-16-4-11-26-24(30)22-9-10-23(27-18-22)28-12-14-29(15-13-28)25(31)21-8-7-19-5-2-3-6-20(19)17-21/h2-3,5-10,17-18H,4,11-16H2,1H3,(H,26,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VFTRVAKFIDISEN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.21614077 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H28N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.21614077 32 0 0 0 0 0 0 0 1 -1