3955 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 65 66 67 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 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 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 31 31 32 32 32 33 34 26 6 47 17 9 10 11 17 31 32 7 8 14 9 37 38 10 35 36 41 42 39 40 12 43 44 13 45 46 15 16 17 18 19 20 22 21 23 24 48 25 49 28 50 27 51 30 52 29 53 26 54 26 55 34 57 33 56 34 59 33 58 60 61 62 63 64 65 66 67 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 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 65 66 67 7.866 5.366 6.5 5.866 6.9397 5.866 6.732 5 6.732 5 5.866 5 5 6.366 5 4 6 7.366 5.866 4.134 3.5 5.866 3.5 7.866 6.366 7.366 2.5 4.134 2.5 5.866 7.7057 7.1134 5 2 4.788 4.3894 7.3426 6.9441 4.3894 4.788 6.9441 7.3426 6.0781 6.4766 4.788 4.3894 4.746 7.676 5.246 3.597 3.81 6.403 3.81 8.486 6.056 3.597 2.19 6.403 2.19 8.1043 8.1807 7.3072 6.5028 7.2211 7.724 5 1.38 5.482 2.884 -1.616 0.0179 -2.8241 2.018 1.518 1.518 0.5179 0.5179 -0.9821 -1.482 -2.482 2.884 -3.482 -2.482 -2.482 2.884 3.75 -3.982 -1.616 -3.982 -3.3481 3.75 4.616 4.616 -1.616 -4.982 -3.3481 -4.982 -2.1813 -3.8088 -5.482 -2.482 2.1006 1.4103 1.4103 2.1006 0.6256 -0.0647 -0.0647 0.6256 -1.5647 -0.8744 -0.8994 -1.5897 2.884 2.347 3.75 -3.672 -1.0791 -3.672 -3.885 3.75 5.153 -5.292 -1.0791 -5.292 -3.885 -2.6562 -1.7828 -1.7063 -3.9165 -4.4194 -3.7011 -6.102 -2.482 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 28 27 30 29 26 26 34 33 34 33 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 623 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07B30000400000000000000000000000000000000003C60C1000000000000015000001E02000800000E46C19824320083000200880221521000020000200500088801080A8808263281971184700026C2018898079CC8E08F84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-N,N-dimethyl-2,2-diphenyl-butanamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-N,N-dimethyl-2,2-diphenylbutanamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-N,N-dimethyl-2,2-diphenyl-butanamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[4-(4-chlorophenyl)-4-hydroxy-piperidino]-N,N-dimethyl-2,2-diphenyl-butyramide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RDOIQAHITMMDAJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 476.223056 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C29H33ClN2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 477.03752 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)C(=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 3.384 Cactvs xemistry.com 2011.09.13 43.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 476.223056 34 0 0 0 0 0 0 0 1 1