15443 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 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 15 6 7 10 8 9 12 12 18 8 25 26 9 27 28 29 30 31 32 11 33 34 13 35 36 14 15 37 38 17 39 16 20 21 19 40 19 41 42 22 43 23 44 24 45 24 46 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 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 5.4641 2.866 2.866 3.732 3.732 2 3.732 2 2.866 3.732 2.866 3.732 2 4.5981 4.5981 2 3.732 2.866 5.4641 3.732 5.4641 3.732 4.5981 4.3426 3.9441 1.788 1.3894 3.9441 4.3426 1.3894 1.788 2.654 2.2554 3.9441 4.3426 3.52 3.1215 1.4631 1.4631 4.269 2.866 6.001 3.1951 6.001 3.1951 6 1.5 -1 -3 -4.5 -1.5 -1.5 -2.5 -2.5 -0 0.5 -4 1.5 -4.5 2 3 -5.5 -5.5 -6 3.5 3.5 4.5 4.5 5 -1.6077 -0.9174 -0.9174 -1.6077 -3.0826 -2.3923 -2.3923 -3.0826 0.5826 -0.1077 -0.0826 0.6077 2.0826 1.3923 -4.19 -5.81 -5.81 -6.62 3.19 3.19 4.81 4.81 8 8 8 8 8 8 8 8 8 8 8 8 5 5 12 14 16 16 17 18 20 21 22 23 12 18 14 17 20 21 19 19 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B21000000000000000000000000000000000000003C588000000000000001C000001F00000000000C04C19A0C3DB093081000A802B277640082802935022009D8213864D88860F2C09D91942108688002C8C9A71C88808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorophenyl)-4-[4-(2-pyridyl)piperazin-1-yl]butan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-butanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorophenyl)-4-[4-(2-pyridyl)piperazino]butan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XTKDAFGWCDAMPY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 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(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36.4 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