3559 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 17 9 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 21 21 22 22 23 23 24 24 25 25 20 26 6 39 19 9 10 11 7 8 12 9 29 30 10 27 28 33 34 31 32 13 35 36 14 15 16 37 38 17 40 18 41 19 42 43 20 44 20 45 21 22 23 24 46 25 47 26 48 26 49 1 1 1 1 2 1 1 1 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 1 1 1 2 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 47 48 49 6.5981 2.866 4.0981 2 4.5981 4.5981 5.4641 3.732 5.4641 3.732 4.5981 5.0981 3.732 6.0981 4.5981 3.732 6.5981 5.0981 2.866 6.0981 2.866 2 3.732 2 3.732 2.866 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 4.8101 5.2087 3.52 3.1215 3.4781 6.4081 3.9781 3.9441 4.3426 7.2181 4.7881 1.4631 4.269 1.4631 4.269 6.232 -6.232 3.634 -1.732 0.7679 2.768 2.268 2.268 1.268 1.268 -0.2321 3.634 -0.7321 3.634 4.5 -1.732 4.5 5.366 -2.232 5.366 -3.232 -3.732 -3.732 -4.732 -4.732 -5.232 2.8506 2.1603 2.1603 2.8506 1.3756 0.6853 0.6853 1.3756 -0.8147 -0.1244 -0.1494 -0.8397 3.634 3.097 4.5 -2.3147 -1.6244 4.5 5.903 -3.422 -3.422 -5.042 -5.042 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 15 17 18 21 21 22 23 24 25 14 15 17 18 20 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A31000400000000000000000000000000000000003C6080000000000000014000001F02000800000C46C1982C3000830002008802A0520000020000240500088801080AC808263281971084710026C0018899879CC8E08E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[4-(4-chlorophenyl)-4-hydroxy-piperidino]-1-(4-fluorophenyl)butan-1-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 LNEPOXFFQSENCJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 375.140135 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C21H23ClFNO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 375.864223 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 375.140135 26 0 0 0 0 0 0 0 1 2