16110246 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 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 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 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 7 14 12 24 47 10 11 12 13 15 36 13 16 8 9 27 10 28 29 11 30 31 32 33 34 35 13 17 18 16 19 22 20 37 21 38 24 39 23 40 23 41 25 42 26 25 43 44 45 46 1 1 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 2 1 2 1 1 1 1 2 1 2 1 2 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 9.6648 8.1648 2.5369 8.1648 6.0812 6.0812 9.1648 9.6648 8.1648 9.1648 7.6648 7.6648 6.6648 10.6648 5.135 5.135 11.1648 11.1648 4.269 12.1648 12.1648 4.269 12.6648 3.403 3.403 13.6648 9.7848 10.1398 10.1398 7.5822 8.2725 9.7474 9.0572 7.1899 7.1899 6.2738 10.8548 10.8548 4.269 12.4748 12.4748 4.269 2.866 13.6648 14.2848 13.6648 2 -1.9961 2.3341 2.468 0.602 2.2728 0.6633 -1.13 -0.264 -1.13 0.602 -0.264 1.468 1.468 -1.9961 1.968 0.968 -1.13 -2.8621 2.468 -1.13 -2.8621 0.468 -1.9961 1.968 0.968 -1.9961 -1.13 -0.6625 0.1345 -1.3421 -1.7406 0.8141 1.2126 0.1345 -0.6625 2.8621 -0.5931 -3.399 3.088 -0.5931 -3.399 -0.152 0.658 -2.6161 -1.9961 -1.3761 2.158 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 14 14 15 15 16 17 18 19 20 21 22 24 13 15 13 16 17 18 16 19 22 20 21 24 23 23 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 487 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C608000000000005801F400001E00100800000C1CE19F0633D6B7C99600A8032772740082882DA332A0099920BE7C988C6EA2C6B9BB967828EED61BC8F827B0D0030E20400002000000204080000400000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6-hydroxy-1H-benzimidazol-2-yl)-[4-(4-methylphenoxy)-1-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6-hydroxy-1H-benzimidazol-2-yl)-[4-(4-methylphenoxy)-1-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6-hydroxy-1<I>H</I>-benzimidazol-2-yl)-[4-(4-methylphenoxy)piperidin-1-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6-hydroxy-1H-benzimidazol-2-yl)-[4-(4-methylphenoxy)piperidin-1-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(4-methylphenoxy)piperidin-1-yl]-(6-oxidanyl-1H-benzimidazol-2-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6-hydroxy-1H-benzimidazol-2-yl)-[4-(4-methylphenoxy)piperidino]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21N3O3/c1-13-2-5-15(6-3-13)26-16-8-10-23(11-9-16)20(25)19-21-17-7-4-14(24)12-18(17)22-19/h2-7,12,16,24H,8-11H2,1H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XLBBJTZJXQARGK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.15829154 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H21N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)OC2CCN(CC2)C(=O)C3=NC4=C(N3)C=C(C=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)OC2CCN(CC2)C(=O)C3=NC4=C(N3)C=C(C=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.15829154 26 0 0 0 0 0 0 0 1 -1