57539020 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 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 15 15 16 17 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 14 20 25 7 11 13 8 14 38 12 15 42 12 16 9 12 30 9 10 31 32 33 11 34 35 36 37 39 40 41 17 16 18 19 20 43 44 21 45 22 46 23 22 47 48 24 49 25 26 27 28 50 29 51 29 52 53 2 1 1 1 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 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 3 12 9 30 2 1 8 4 9 10 31 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 9.7619 11.3455 6.7619 8.2619 4.6783 4.6783 6.2619 7.7619 6.7619 8.2619 7.7619 5.2619 6.2619 9.2619 3.732 3.732 9.7619 2.866 2.866 10.7619 2 2 11.3455 12.2917 12.2917 13.1577 13.1577 14.0238 14.0238 5.8369 7.4519 6.1793 6.8695 8.7368 8.7368 8.3445 7.6542 7.9519 6.7988 5.9519 5.7249 4.8709 9.1793 9.8695 2.866 2.866 1.4631 1.4631 11.1529 13.1577 13.1577 14.5607 14.5607 0.067 -2.4698 1.799 -0.799 1.7378 0.1283 0.933 0.067 0.067 0.933 1.799 0.933 2.6651 -0.799 1.433 0.433 -1.6651 1.933 -0.067 -1.6651 1.433 0.433 -0.8603 -1.1651 -2.1651 -0.6651 -2.6651 -1.1651 -2.1651 1.6691 -0.4699 -0.1451 -0.5436 0.5345 1.3315 2.0111 2.4096 -1.336 2.9751 3.202 2.3551 2.3271 -1.8771 -2.2756 2.553 -0.687 1.743 0.123 -0.271 -0.0451 -3.2851 -0.8551 -2.4751 8 8 8 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 7 8 15 15 16 18 19 20 21 23 24 24 25 26 27 28 20 25 12 15 12 16 30 4 16 18 19 21 22 23 22 24 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 587 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001624000003C608000000000005801FE00001E00100000000C2CC19F0433D6F7C99440A803A772740082882DA532A00999A13E7CD88C6EBECCFD9B963928EEF613C8E9A798C8A08E00000000000800200000000000100040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-2-(benzofuran-2-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidinyl]-2-(2-benzofuranyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>R</I>,4<I>R</I>)-2-(1<I>H</I>-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(1-benzofuran-2-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(1-benzofuran-2-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-piperidin-4-yl]-2-(1-benzofuran-2-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-2-(benzofuran-2-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N4O2/c1-27-11-10-16(13-20(27)23-25-18-7-3-4-8-19(18)26-23)24-22(28)14-17-12-15-6-2-5-9-21(15)29-17/h2-9,12,16,20H,10-11,13-14H2,1H3,(H,24,28)(H,25,26)/t16-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MXUSTNFCHPNGCK-OXQOHEQNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.18992602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(CC1C2=NC3=CC=CC=C3N2)NC(=O)CC4=CC5=CC=CC=C5O4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)CC4=CC5=CC=CC=C5O4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.18992602 29 2 2 0 0 0 0 0 1 -1