71433565 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 8 8 8 8 8 8 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 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 30 30 30 31 31 16 54 29 62 32 65 33 66 32 33 11 12 13 9 10 14 34 11 35 36 12 37 38 39 40 41 42 15 43 44 17 45 46 16 18 47 19 48 20 21 49 50 51 22 23 24 52 25 53 27 55 28 56 26 57 26 58 59 29 60 29 61 31 32 63 33 64 1 1 1 1 1 1 1 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 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 15 13 18 16 47 2 1 16 1 15 19 48 1 1 30 32 63 31 33 64 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 64 65 66 7.9409 8.807 0.5369 4.8671 1.403 4.001 10.539 12.2711 12.2711 11.405 11.405 10.539 9.673 13.1371 9.673 8.807 13.1371 10.539 8.807 12.2711 14.0031 7.9409 9.673 12.2711 14.0031 13.1371 7.9409 9.673 8.807 2.269 3.135 1.403 4.001 12.808 12.4831 12.8816 11.8036 11.0065 11.0065 11.8036 10.327 9.9284 9.4609 9.0624 13.3491 13.7477 9.673 8.807 10.229 11.0759 10.849 11.7341 14.54 7.9409 7.404 10.2099 11.7341 14.54 13.1371 7.404 10.2099 8.27 2.269 3.135 0 5.404 4.81 0.31 5.965 5.465 4.465 6.965 6.31 7.31 6.31 7.81 5.81 7.31 5.81 7.81 4.81 4.31 8.81 4.31 3.31 9.31 9.31 2.81 2.81 10.31 10.31 10.81 1.81 1.81 1.31 5.965 5.465 5.465 5.965 7 5.7274 6.4177 8.285 8.285 5.335 5.335 7.8926 7.2023 6.3926 5.7023 7.2274 7.9177 4.19 4.93 3.7731 4 4.8469 9 9 5.43 3.12 3.12 10.62 10.62 11.43 1.5 1.5 0 6.585 4.845 5.655 5.775 5 5 8 8 8 8 8 8 8 8 8 8 8 8 1 15 16 17 17 19 19 20 21 22 23 24 25 27 28 30 18 1 20 21 22 23 24 25 27 28 26 26 29 29 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 485 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A38000000000000000000000000000000000000003C6080000000000000014000001E00000800000D14E19806320E83000200880220D208000200002020000888000E08C808362282911284700026C01188998790E0E40E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1S,2R)-3-(4-benzyl-1-piperidyl)-1-hydroxy-2-methyl-propyl]phenol;but-2-enedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-enedioic acid;4-[(1S,2R)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1<I>S</I>,2<I>R</I>)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;but-2-enedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1S,2R)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;but-2-enedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-enedioic acid;4-[(1S,2R)-2-methyl-1-oxidanyl-3-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1S,2R)-3-(4-benzylpiperidino)-1-hydroxy-2-methyl-propyl]phenol;but-2-enedioic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H29NO2.C4H4O4/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18;5-3(6)1-2-4(7)8/h2-10,17,19,22,24-25H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/t17-,22+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FYJZEHCQSUBZDY-YITVUBHWSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.23078777 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H33NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@@H](C3=CC=C(C=C3)O)O.C(=CC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.23078777 33 2 2 0 1 0 1 0 2 -1