46882973 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 17 8 8 7 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 17 18 9 12 17 18 22 23 17 24 48 8 9 10 13 11 32 33 34 35 14 36 37 12 38 39 40 41 15 16 18 42 43 19 44 20 45 21 46 21 47 49 25 50 51 26 52 53 27 28 54 55 56 57 58 59 29 60 30 61 31 62 31 63 1 2 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 7 8 9 10 13 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 57 58 59 60 61 62 63 11.6962 9.0981 5 7.366 3.5 8.232 6.5 5.634 7.366 6 5.634 6.5 7 5 6.5 8 8.232 4.5 7 8.5 8 3 3 9.0981 2 2 9.0981 9.9641 9.9641 10.8301 10.8301 5.4219 5.0234 7.9766 7.5781 6.5826 5.8923 5.0234 5.4219 6.1015 6.8985 4.4174 5.1077 5.88 8.31 6.69 9.12 7.6951 8.31 3.5826 2.8923 2.8923 3.5826 2 1.38 2 2 1.38 2 8.5611 9.9641 9.9641 11.3671 -3.799 -0.299 3.799 -0.299 2.933 -1.799 1.201 0.701 0.701 2.067 -0.299 -0.799 2.067 2.067 2.933 2.067 -0.799 2.933 3.799 2.933 3.799 3.799 2.067 -2.299 3.799 2.067 -3.299 -1.799 -3.799 -2.299 -3.299 1.2836 0.5933 0.5933 1.2836 2.279 2.6776 -0.1914 -0.8816 -1.274 -1.274 1.8549 1.4564 2.933 1.53 4.336 2.933 -2.109 4.336 4.0111 4.4096 1.4564 1.8549 4.419 3.799 3.179 2.687 2.067 1.447 -3.609 -1.179 -4.419 -1.989 3 8 8 8 8 8 8 8 8 8 8 8 8 7 13 13 15 16 19 20 24 24 27 28 29 30 10 15 16 19 20 21 21 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30000400000000000000000000000000000000003C6080000000000000014000001E02100000000E0AC1982433C083C00000880225525000820000210700088801086688882032C19391842008689602C8C8271889C08F80004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-3-[3-(diethylamino)-3-oxo-propyl]-3-phenyl-piperidine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-3-[3-(diethylamino)-3-oxopropyl]-3-phenyl-1-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-chlorophenyl)-3-[3-(diethylamino)-3-oxopropyl]-3-phenylpiperidine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-3-[3-(diethylamino)-3-oxopropyl]-3-phenylpiperidine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-3-[3-(diethylamino)-3-oxidanylidene-propyl]-3-phenyl-piperidine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-3-[3-(diethylamino)-3-keto-propyl]-3-phenyl-piperidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H32ClN3O2/c1-3-28(4-2)23(30)15-17-25(20-9-6-5-7-10-20)16-8-18-29(19-25)24(31)27-22-13-11-21(26)12-14-22/h5-7,9-14H,3-4,8,15-19H2,1-2H3,(H,27,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YWSWCOZFNGPLJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.2183050 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H32ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C(=O)CCC1(CCCN(C1)C(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C(=O)CCC1(CCCN(C1)C(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.2183050 31 1 0 1 0 0 0 0 1 -1