68738899 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 64 65 66 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 21 22 22 24 24 24 25 25 26 26 27 28 28 29 29 29 30 30 31 31 32 32 33 33 34 11 23 7 8 11 9 10 12 12 18 22 23 56 9 35 36 10 37 38 39 40 41 42 13 14 15 43 44 16 45 19 20 17 46 18 23 47 25 48 26 49 22 24 50 51 52 53 28 54 55 27 57 27 58 29 30 31 59 60 61 32 62 33 63 34 64 34 65 66 2 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 63 64 65 66 6.3301 12.3923 7.1962 8.9282 10.6603 13.2583 8.0622 7.1962 8.9282 8.0622 6.3301 9.7942 5.4641 9.7942 4.5981 10.6603 11.5263 11.5263 3.732 4.5981 14.9904 14.1244 12.3923 15.8564 2.866 3.732 2.866 16.7224 2 17.5885 16.7224 18.4545 17.5885 18.4545 7.6636 8.4607 6.9841 6.5856 9.1403 9.5388 8.4607 7.6636 5.8626 5.0656 9.2573 10.6603 12.0632 3.732 5.135 14.5919 15.3889 14.5229 13.7258 16.2549 15.4579 13.2583 2.3291 3.732 1.69 1.4631 2.31 17.5885 16.1855 18.9914 17.5885 18.9914 -2.5 3 -1 -0 -0 1.5 -1.5 -0 -1 0.5 -1.5 0.5 -1 1.5 -1.5 2 1.5 0.5 -1 -2.5 1.5 2 2 2 -1.5 -3 -2.5 1.5 -3 2 0.5 1.5 -0 0.5 -1.975 -1.975 0.5826 -0.1077 -1.5826 -0.8923 0.9749 0.9749 -0.5251 -0.5251 1.81 2.62 0.19 -0.38 -2.81 1.025 1.025 2.475 2.475 2.475 2.475 0.88 -1.19 -3.62 -2.4631 -3.31 -3.5369 2.62 0.19 1.81 -0.62 0.19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 12 14 15 15 16 17 19 20 25 26 28 28 30 31 32 33 12 18 14 16 19 20 17 18 25 26 27 27 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C788100000000000001D000001E00100000000C00C19A043FB093C81000A8023377740082802935022009D8A13864D88860FAC0DD91942188689602C8C9E71889C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-phenylpropyl)-6-[4-[2-(p-tolyl)acetyl]piperazin-1-yl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-[2-(4-methylphenyl)-1-oxoethyl]-1-piperazinyl]-N-(3-phenylpropyl)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-<I>N</I>-(3-phenylpropyl)pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-[2-(4-methylphenyl)ethanoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-phenylpropyl)-6-[4-[2-(p-tolyl)acetyl]piperazino]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H32N4O2/c1-22-9-11-24(12-10-22)20-27(33)32-18-16-31(17-19-32)26-14-13-25(21-30-26)28(34)29-15-5-8-23-6-3-2-4-7-23/h2-4,6-7,9-14,21H,5,8,15-20H2,1H3,(H,29,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZTSXEGSEWJRYAN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.25252628 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H32N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CC(=O)N2CCN(CC2)C3=NC=C(C=C3)C(=O)NCCCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CC(=O)N2CCN(CC2)C3=NC=C(C=C3)C(=O)NCCCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.25252628 34 0 0 0 0 0 0 0 1 -1