3654103 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 53 54 55 56 17 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 29 25 8 42 5 6 7 9 10 14 8 30 31 9 32 33 10 34 35 11 36 37 38 39 40 12 13 41 15 17 16 18 19 20 21 43 22 44 23 45 24 46 25 47 26 48 27 49 28 50 27 51 28 52 29 29 53 54 55 56 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 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 8 2 5 11 36 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 53 54 55 56 2 5.4641 3.732 3.732 3.732 4.5981 2.866 4.5981 4.5981 2.866 4.5981 5.4641 3.732 3.732 5.4641 3.732 6.3301 2.866 2.866 4.5981 6.3301 2.866 7.1962 2 2.866 4.5981 7.1962 2 3.732 3.52 3.1215 5.2087 4.8101 2.654 2.2554 4.5981 4.8101 5.2087 2.2554 2.654 5.135 5.4641 4.9272 4.269 6.3301 2.866 2.3291 5.135 6.3301 2.866 7.7331 1.4631 5.135 7.7331 1.4631 3.732 -4.75 1.25 0.25 -1.75 1.25 -0.25 -0.25 1.75 -1.25 -1.25 2.75 3.25 3.25 -2.75 4.25 4.25 2.75 2.75 -3.25 -3.25 4.75 4.75 3.25 3.25 -4.25 -4.25 4.25 4.25 -4.75 1.8326 1.1423 -0.3577 0.3326 0.3326 -0.3577 1.13 -1.8326 -1.1423 -1.1423 -1.8326 2.44 0.63 4.56 4.56 2.13 2.13 -2.94 -2.94 5.37 5.37 2.94 2.94 -4.56 4.56 4.56 -5.37 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 14 15 16 17 18 19 20 21 22 23 24 25 26 2 15 17 16 18 19 20 21 22 23 24 25 26 27 28 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 451 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000400000000000000000000000000000000003C60C1000000000000015000001E02000800000D1EE1982630C0830002008002244240008200002107000888000866880A7022C1939194600864C001D8C80790C0E00E80000000020000000000000004000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenyl-propan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(3-chlorophenyl)-1-piperazinyl]-1,1-diphenyl-2-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenyl-propan-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(3-chlorophenyl)piperazino]-1,1-diphenyl-propan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QJHCTHPYUOXOGM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.1811912 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H27ClN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.1811912 29 1 0 1 0 0 0 0 1 -1