56593115 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 8 8 8 7 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 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 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 8 18 13 14 47 11 12 13 6 7 13 15 19 9 10 30 11 31 32 12 33 34 35 36 37 38 15 16 17 19 20 22 21 23 39 40 41 42 24 43 25 44 26 45 27 46 28 48 29 49 28 50 29 51 52 53 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 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 8.4268 9.2928 5.0881 8.4268 7.5608 6.6472 7.4562 8.4268 9.2928 7.5608 9.2928 7.5608 8.4268 4.9836 5.9781 3.989 4.879 9.2928 6.4781 3.4013 5.688 3.5823 3.9655 2.4067 5.5835 2.5878 3.861 2 4.67 8.9637 9.9034 9.5049 7.3487 6.9502 9.5049 9.9034 6.9502 7.3487 9.6028 9.8298 8.9828 6.2259 3.6534 6.2544 3.9467 3.4639 4.5865 2.0423 6.0851 2.3356 3.2946 1.3834 4.6052 3.6077 -0.8923 -0.1296 0.6077 -0.8923 -0.4855 -1.8868 2.6077 2.1077 2.1077 1.1077 1.1077 -0.3923 -1.1242 -1.2287 -1.0196 -2.1187 4.1077 -2.0947 -1.8286 -2.7065 -0.1061 -2.5254 -1.7241 -3.701 -0.0016 -3.5199 -0.8106 -4.1077 2.9177 2.0001 2.6903 2.6903 2.0001 0.5251 1.2154 1.2154 0.5251 3.5708 4.4177 4.6447 -2.6611 -2.395 -2.4543 0.3955 -2.161 0.2348 -2.2257 -4.0654 0.5648 -3.7721 -0.7458 -4.7243 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 15 16 16 17 17 20 21 22 23 24 25 26 27 6 7 15 19 19 20 22 21 23 24 25 26 27 28 29 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 522 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C608000000000000001D000001E00080800000C5CE19E063F8093000600AA03346750041204042092001E98003878888A662280911184700026CE0388D80790C0E00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methoxy-1-piperidyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[hydroxy(diphenyl)methyl]-2-triazolyl]-(4-methoxy-1-piperidinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methoxypiperidin-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methoxypiperidin-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methoxypiperidin-1-yl)-[4-[oxidanyl(diphenyl)methyl]-1,2,3-triazol-2-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methoxypiperidino)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N4O3/c1-29-19-12-14-25(15-13-19)21(27)26-23-16-20(24-26)22(28,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19,28H,12-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DJQARWQNAFINSY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.18484064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.18484064 29 0 0 0 0 0 0 0 1 -1