72201033 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 68 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 1 1 2 2 3 3 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 32 32 32 32 16 54 29 62 4 30 5 6 68 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 63 64 33 33 65 66 67 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 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 1 1 1 3 1 1 1 1 15 13 16 18 47 1 1 16 1 19 15 48 2 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 68 0.5369 1.403 12.2711 11.405 10.539 9.673 3.135 4.8671 4.8671 4.001 4.001 3.135 2.269 5.7331 2.269 1.403 5.7331 3.135 1.403 4.8671 6.5991 2.269 0.5369 4.8671 6.5991 5.7331 2.269 0.5369 1.403 13.1371 14.0031 15.7352 14.8691 4.8671 5.0791 5.4776 4.3996 3.6025 3.6025 4.3996 2.923 2.5244 2.0569 1.6584 5.9451 6.3437 2.8059 1.403 2.825 3.672 3.445 4.3301 7.136 0.5369 2.8059 0 4.3301 7.136 5.7331 2.8059 0 0.866 13.5356 12.7386 15.4252 16.2721 16.0452 9.136 4.81 0.31 5.996 6.496 5.996 6.496 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 6.496 5.996 4.996 5.496 7.93 5.7274 6.4177 8.285 8.285 5.335 5.335 7.8926 7.2023 6.3926 5.7023 7.2274 7.9177 5.12 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 6.9709 6.9709 4.4591 4.686 5.5329 6.186 6 6 8 8 8 8 8 8 8 8 8 8 8 8 15 16 17 17 19 19 20 21 22 23 24 25 27 28 18 1 20 21 22 23 24 25 27 28 26 26 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A38000000000000000000000000000000000000003C6080000000000000014000001E00000C00000D14E19806320683000200C012204200000200002020000888000E088808362282911284700026C01188980790E0E40E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1R,2S)-3-(4-benzyl-1-piperidyl)-1-hydroxy-2-methyl-propyl]phenol;1-hydroperoxyperoxybut-2-yne IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hydroperoxydioxy-2-butyne;4-[(1R,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1<I>R</I>,2<I>S</I>)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;1-hydroperoxyperoxybut-2-yne IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;1-hydroperoxyperoxybut-2-yne IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(dioxidanylperoxy)but-2-yne;4-[(1R,2S)-2-methyl-1-oxidanyl-3-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1R,2S)-3-(4-benzylpiperidino)-1-hydroxy-2-methyl-propyl]phenol;1-hydroperoxyperoxybut-2-yne InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H29NO2.C4H6O4/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;1-2-3-4-6-8-7-5/h2-10,17,19,22,24-25H,11-16H2,1H3;5H,4H2,1H3/t17-,22+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IQFCBZIHCAHSMK-OTCZLQCGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.24643784 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H35NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC#CCOOOO.CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC#CCOOOO.C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.24643784 33 2 2 0 0 0 0 0 2 -1