23723847 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 9 8 8 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 25 25 26 26 27 24 15 20 13 46 6 8 11 7 9 12 7 10 28 29 30 9 31 32 33 34 13 35 36 14 37 38 15 39 40 41 42 17 18 16 19 43 21 44 22 45 20 23 25 24 47 24 48 26 49 27 50 27 51 52 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 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 6 4 7 10 28 3 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 6.2619 4.6783 10.7619 7.7619 6.7619 8.2619 7.7619 6.7619 6.2619 9.2619 8.2619 6.2619 9.7619 7.7619 5.2619 4.6783 8.2619 6.7619 3.732 3.732 7.7619 6.2619 2.866 6.7619 2.866 2 2 8.5719 8.3445 7.6542 6.1793 6.8695 5.7869 5.7869 9.1542 9.8445 8.7368 8.7368 6.8445 6.1542 9.8695 9.1793 4.8709 8.8819 6.4519 11.0719 8.0719 5.6419 2.866 2.866 1.4631 1.4631 -3.9641 2.1594 2.0981 0.366 2.0981 1.232 2.0981 0.366 1.232 1.232 -0.5 2.9641 2.0981 -1.366 2.9641 3.7688 -2.232 -1.366 3.4641 2.4641 -3.0981 -2.232 3.9641 -3.0981 1.9641 3.4641 2.4641 0.6951 2.3101 2.7087 0.154 -0.2446 1.6306 0.8335 0.6215 1.02 -0.8985 -0.1015 3.1761 3.5747 2.7087 2.3101 4.3582 -2.232 -0.8291 2.635 -3.635 -2.232 4.5841 1.3441 3.7741 2.1541 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 14 14 15 16 17 18 19 19 20 21 22 23 25 26 15 20 10 17 18 16 19 21 22 20 23 25 24 24 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 458 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31000000000000000000000000000001200000003C608000000000004801F400001F00000800000C2CE1980E3006C30006408802A05200008208002420000888018E0CC80E763284B53B977928E6C01198A987B8D9A28E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-benzofuranylmethyl)-1-[(4-fluorophenyl)methyl]-2-piperazinyl]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(benzofuran-2-ylmethyl)-1-(4-fluorobenzyl)piperazin-2-yl]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25FN2O2/c23-19-7-5-17(6-8-19)14-25-11-10-24(15-20(25)9-12-26)16-21-13-18-3-1-2-4-22(18)27-21/h1-8,13,20,26H,9-12,14-16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YAXDOZIYKZCPBD-UHFFFAOYSA-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 2021.05.07 368.19000621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25FN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C(CN1CC2=CC3=CC=CC=C3O2)CCO)CC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C(CN1CC2=CC3=CC=CC=C3O2)CCO)CC4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.19000621 27 1 0 1 0 0 0 0 1 -1