456201 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 17 17 8 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 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 30 31 32 32 33 33 35 36 36 36 22 34 11 12 11 13 16 24 25 17 18 21 19 20 25 14 28 29 29 35 14 15 13 16 37 38 39 40 41 22 23 42 43 19 44 45 20 46 47 48 49 50 51 26 27 32 33 52 30 31 36 30 53 31 54 35 55 56 57 58 34 59 34 60 61 62 63 64 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 11 3 4 14 15 1 1 12 3 16 13 37 2 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 3.4403 5.1724 6.1724 4.8633 7.6403 15.0409 11.4446 13.3467 3.4782 2 5.1724 6.4814 5.6724 4.2213 5.1724 7.4324 12.1877 11.6525 13.1388 12.6035 10.4935 4.3063 6.0384 8.5914 14.2977 10.2856 9.7504 3.5827 2.5 9.3345 8.7993 4.3063 6.0384 5.1724 2.6691 14.5056 6.9198 6.0872 5.2575 3.7327 4.5124 7.5187 8.052 11.6991 12.4788 11.5662 11.0328 13.225 13.7584 13.0921 12.3125 6.5753 10.7463 9.8793 4.1196 2.2478 9.2056 8.3386 3.7694 6.5753 2.5402 15.1121 14.6345 13.8992 -1.6897 -4.6897 -0.6897 0.2613 1.5485 3.0425 2.7846 3.4026 -0.3296 0.3285 -0.6897 0.2613 0.8491 -0.9988 -1.6897 0.5703 2.1154 3.7627 2.4244 4.0717 2.4755 -2.1897 -2.1897 1.8575 3.7116 1.4974 3.1447 0.6649 -0.5375 1.1884 2.8356 -3.1897 -3.1897 -3.6897 1.0716 4.6897 -0.1771 1.3098 1.3098 -1.3805 -1.5462 -0.0436 0.5487 1.7337 1.568 4.3767 3.7843 1.8105 2.4028 4.4534 4.6191 -1.8797 1.0825 3.7511 0.9749 -1.1039 0.5819 3.2505 -3.4997 -3.4997 1.6781 4.5608 5.2962 4.8186 8 8 8 8 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 15 15 21 21 22 23 24 24 26 27 28 32 33 28 29 29 35 14 16 22 23 26 27 32 33 30 31 30 31 35 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 735 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07BB8000600000000000000000000000001624000003C608000000000000001D000001E02000000000C1EE19A263FDE970C1400A8023577740082882D3137A009C8001E7E889F6E22C5BB9BB73828EDC613DEE827B0C0A00E04400000008100000880000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1-imidazolylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[[(2<I>R</I>,4<I>S</I>)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazino]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XMAYWYJOQHXEEK-OZXSUGGESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 530.1487608 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H28Cl2N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 530.1487608 36 2 2 0 0 0 0 0 1 1