69985113 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 9 8 7 7 7 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 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 15 9 10 12 11 15 36 17 18 7 8 11 25 9 26 27 10 28 29 30 31 32 33 34 35 13 14 17 37 18 38 16 19 39 40 41 42 20 21 22 43 23 44 24 45 24 46 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 4.5981 2.866 2.866 3.732 2.866 2.866 2 3.732 2 3.732 2.866 2.866 3.732 2 3.732 4.5981 3.732 2 4.5981 5.4641 3.732 5.4641 3.732 4.5981 3.403 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.654 2.2554 4.269 4.269 1.4631 4.8101 5.2087 4.269 1.4631 6.001 3.1951 6.001 3.1951 6 2 -3 0.5 -6 -1 -1.5 -1.5 -2.5 -2.5 -0 -4 -4.5 -4.5 1.5 2 -5.5 -5.5 3 3.5 3.5 4.5 4.5 5 -0.69 -0.9174 -1.6077 -1.6077 -0.9174 -2.3923 -3.0826 -3.0826 -2.3923 0.5826 -0.1077 0.19 -4.19 -4.19 1.4174 2.1077 -5.81 -5.81 3.19 3.19 4.81 4.81 8 8 8 8 8 8 8 8 8 8 8 8 5 5 12 12 13 14 19 19 20 21 22 23 17 18 13 14 17 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 384 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B21000000000000000000000000000000000000003C588000000000000001C000001F00100000000D08C19A0C3CC093C81000A8023577540082802031022008D8A1386498082072C0D5D1842408609600C8C8071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-N-[[1-(4-pyridyl)-4-piperidyl]methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-N-[(1-pyridin-4-yl-4-piperidinyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-<I>N</I>-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenyl)-N-[[1-(4-pyridyl)-4-piperidyl]methyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H22FN3O/c20-17-3-1-15(2-4-17)13-19(24)22-14-16-7-11-23(12-8-16)18-5-9-21-10-6-18/h1-6,9-10,16H,7-8,11-14H2,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APOAHAUHZJKJAN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.17469050 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H22FN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1CNC(=O)CC2=CC=C(C=C2)F)C3=CC=NC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1CNC(=O)CC2=CC=C(C=C2)F)C3=CC=NC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.17469050 24 0 0 0 0 0 0 0 1 -1