9805944 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 57 58 59 60 61 62 63 64 17 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 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 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 29 29 30 30 31 32 33 33 33 26 6 46 17 9 10 11 17 33 55 7 8 14 9 34 35 10 36 37 38 39 40 41 12 42 43 13 44 45 15 16 17 18 19 20 22 21 23 24 47 25 48 27 49 28 50 29 51 30 52 26 53 26 54 31 56 32 57 31 58 32 59 60 61 62 63 64 1 1 1 2 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 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 7.866 5.366 6.5 5.866 6.866 5.866 6.732 5 6.732 5 5.866 5 5 6.366 5 4 6 5.866 7.366 4.134 3.5 5.866 3.5 6.366 7.866 7.366 4.134 2.5 5.866 2.5 5 2 7.732 7.3426 6.9441 4.788 4.3894 6.9441 7.3426 4.3894 4.788 6.0781 6.4766 4.788 4.3894 4.746 5.246 7.676 3.597 3.81 6.403 3.81 6.056 8.486 6.866 3.597 2.19 6.403 2.19 5 1.38 8.042 8.269 7.422 5.482 2.884 -1.616 0.0179 -2.982 2.018 1.518 1.518 0.5179 0.5179 -0.9821 -1.482 -2.482 2.884 -3.482 -2.482 -2.482 3.75 2.884 -3.982 -3.3481 -3.982 -1.616 4.616 3.75 4.616 -4.982 -3.3481 -4.982 -1.616 -5.482 -2.482 -2.482 1.4103 2.1006 2.1006 1.4103 -0.0647 0.6256 0.6256 -0.0647 -1.5647 -0.8744 -0.8994 -1.5897 2.884 3.75 2.347 -3.672 -3.885 -3.672 -1.0791 5.153 3.75 -3.602 -5.292 -3.885 -5.292 -1.0791 -6.102 -2.482 -3.019 -2.172 -1.9451 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 16 18 19 20 21 22 23 24 25 27 28 29 30 18 19 20 22 21 23 24 25 27 28 29 30 26 26 31 32 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 595 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000400000000000000000000000000000000003C60C1000000000000015000001E02100800000E46C19824320083C00200880221521000020000200500088881080A8808263281971184700026C2018898079CC8E08F84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-N-methyl-2,2-diphenyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-N-methyl-2,2-diphenylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-<I>N</I>-methyl-2,2-diphenylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2,2-diphenylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-N-methyl-2,2-diphenyl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(4-chlorophenyl)-4-hydroxy-piperidino]-N-methyl-2,2-diphenyl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZMOPTLXEYOVARP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.2074059 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H31ClN2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.2074059 33 0 0 0 0 0 0 0 1 -1