65997 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 7 7 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 5 6 7 7 10 11 8 9 31 7 12 8 23 24 9 25 26 27 28 29 30 12 14 13 32 33 15 18 19 16 34 17 35 17 36 37 20 38 21 39 22 40 22 41 42 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 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 6.2619 4.6783 8.2619 4.6783 6.7619 6.7619 5.2619 7.7619 7.7619 3.732 4.9889 3.732 4.3211 2.866 2.866 2 2 3.3426 4.6318 2.6747 3.9639 2.9854 6.1793 6.8695 6.8695 6.1793 7.6542 8.3445 8.3445 7.6542 8.8819 5.5359 5.3715 2.866 2.866 1.4631 1.4631 3.15 5.2384 2.0681 4.1565 2.5713 -1.5972 -0.7925 -1.5972 -2.4019 -2.4632 -0.7312 -1.5972 -2.4632 -0.7312 -1.0972 0.1581 -2.0972 0.9024 -0.5972 -2.5972 -1.0972 -2.0972 0.6961 1.8529 1.4404 2.5972 2.391 -2.6753 -3.0738 -0.1206 -0.5191 -3.0738 -2.6753 -0.5191 -0.1206 -1.5972 -0.134 0.646 0.0228 -3.2172 -0.7872 -2.4072 0.1068 1.9807 1.3126 3.1865 2.8524 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 10 10 12 13 13 14 15 16 18 19 20 21 7 10 7 12 12 14 15 18 19 16 17 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 349 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000001600000003C608000000000005801F400001C00100000000C08C11E0431D0B7CC1000A0032462640082802D2112A009D8A03874988868A2C09991942008689002C8C8271080000E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-2-piperazin-1-yl-benzimidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(phenylmethyl)-2-(1-piperazinyl)benzimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-2-piperazin-1-ylbenzimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-2-piperazin-1-ylbenzimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(phenylmethyl)-2-piperazin-1-yl-benzimidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-2-piperazino-benzimidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PWWDCRQZITYKDV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.16879665 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H20N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 33.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.16879665 22 0 0 0 0 0 0 0 1 -1