57519635 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 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 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 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 13 17 52 7 11 13 5 6 13 18 19 8 12 35 9 36 37 10 38 39 11 40 41 42 43 14 44 45 15 16 22 46 23 47 18 20 21 19 48 25 27 26 28 24 49 24 50 51 29 53 30 54 31 55 32 56 33 57 34 58 33 59 34 60 61 62 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 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 7 3 8 12 35 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 5.4641 7.772 6.3301 7.1962 7.3007 8.1097 5.4641 5.4641 6.3301 7.1962 7.1962 4.5981 6.3301 3.732 2.866 3.732 8.6856 8.2788 8.7788 9.0923 9.5991 2 2.866 2 8.5045 10.4081 10.0868 9.7036 8.9113 11.3217 10.4936 10.6172 9.9058 11.4262 5.4641 5.252 4.8535 6.7287 5.9316 7.8067 7.4082 7.4082 7.8067 4.1996 4.9966 2.866 4.269 9.3954 1.4631 2.866 1.4631 7.7072 7.8879 10.3433 10.4513 9.202 8.5468 11.8233 11.1102 10.682 10.158 11.9926 0.6783 -1.8444 2.1783 0.6783 -0.3162 1.085 2.6783 3.6783 4.1783 3.6783 2.6783 2.1783 1.1783 2.6783 2.1783 3.6783 -1.4377 -0.5241 0.3419 -2.3512 -1.0309 2.6783 4.1783 3.6783 -3.1602 -1.6187 -2.4558 -0.0364 -4.0738 -1.212 -3.3693 0.3703 -4.1783 -0.2175 2.0583 4.2609 3.5706 4.6532 4.6532 3.5706 4.2609 2.0957 2.786 1.7034 1.7034 1.5583 3.9883 0.4067 2.3683 4.7983 3.9883 -2.461 -3.0954 -2.2353 -1.9542 0.328 -4.5754 -1.5764 -3.4341 0.9869 -4.7447 0.0347 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 14 14 15 16 18 20 20 21 21 22 23 25 26 27 28 29 30 31 32 5 6 18 19 12 15 16 22 23 19 25 27 26 28 24 24 29 30 31 32 33 34 33 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 637 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C60C100000000000001D400001E00080800000C6CC19E043D8093000200AA03346750041204042092001E98003878888A662280911184700026CE0388D80790C0E00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-benzyl-1-piperidyl)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[hydroxy(diphenyl)methyl]-2-triazolyl]-[2-(phenylmethyl)-1-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-benzylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-benzylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[oxidanyl(diphenyl)methyl]-1,2,3-triazol-2-yl]-[2-(phenylmethyl)piperidin-1-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-benzylpiperidino)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H28N4O2/c33-27(31-19-11-10-18-25(31)20-22-12-4-1-5-13-22)32-29-21-26(30-32)28(34,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,21,25,34H,10-11,18-20H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KANSLBHUOUYNNX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.22122615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H28N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3N=CC(=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3N=CC(=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.22122615 34 1 0 1 0 0 0 0 1 -1