55741428 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 8 8 8 8 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 26 26 26 27 27 27 28 28 28 29 29 29 13 18 26 25 27 25 8 9 12 10 11 13 13 19 40 10 30 31 11 32 33 34 35 36 37 14 15 16 38 17 39 18 41 18 42 20 21 22 43 23 44 24 45 24 46 25 47 48 49 28 50 51 29 52 53 54 55 56 2 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 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 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 5.4641 4.5981 2.866 4.5981 4.5981 4.5981 3.732 3.732 5.4641 3.732 5.4641 4.5981 4.5981 5.4641 3.732 5.4641 3.732 4.5981 3.732 4.5981 2.866 4.5981 2.866 3.732 3.732 5.4641 2.866 2 2 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 6.001 3.1951 3.1951 6.001 3.1951 5.135 2.3291 5.135 2.3291 5.7741 6.001 5.1541 3.0781 3.4766 1.788 1.3894 1.38 2 2.62 -0.5 7 -5 -5 3 1 -0.5 2.5 2.5 1.5 1.5 4 -0 4.5 4.5 5.5 5.5 6 -1.5 -2 -2 -3 -3 -3.5 -4.5 7.5 -6 -6.5 -7.5 3.0826 2.3923 2.3923 3.0826 1.6077 0.9174 0.9174 1.6077 4.19 4.19 -0.19 5.81 5.81 -1.69 -1.69 -3.31 -3.31 6.9631 7.81 8.0369 -6.5826 -5.8923 -5.9174 -6.6077 -7.5 -8.12 -7.5 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 15 16 17 19 19 20 21 22 23 14 15 16 17 18 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 520 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 00000371E07B38000000000000000000000000000000000000003C6080000000000000014000001E00100000000C0CE1980633CE83C00400880224D258008208002522000888010E6CC88C6632C4B59B9631286CD613C8E9A7B8D9239E08400000000000001080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propyl 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[4-(4-methoxyphenyl)-1-piperazinyl]-oxomethyl]amino]benzoic acid propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propyl 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propyl 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propyl 4-[[4-(4-methoxyphenyl)piperazin-1-yl]carbonylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoic acid propyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N3O4/c1-3-16-29-21(26)17-4-6-18(7-5-17)23-22(27)25-14-12-24(13-15-25)19-8-10-20(28-2)11-9-19/h4-11H,3,12-16H2,1-2H3,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DJHCRGNCWSTZCI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.20015635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC(=O)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC(=O)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.20015635 29 0 0 0 0 0 0 0 1 -1