56593134 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 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 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 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 17 18 19 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 15 16 22 17 52 8 11 15 6 7 15 18 19 9 13 33 10 34 35 12 36 37 12 38 39 40 41 14 42 43 16 44 45 46 47 18 20 21 19 48 23 25 24 26 49 50 51 27 53 28 54 29 55 30 56 31 57 32 58 31 59 32 60 61 62 2 1 1 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 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 8 4 9 13 33 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 6.3301 2.866 8.638 7.1962 8.0622 8.1667 8.9757 6.3301 6.3301 7.1962 8.0622 8.0622 5.4641 4.5981 7.1962 3.732 9.5516 9.1448 9.6448 9.9583 10.4651 2 10.9528 11.2742 9.3705 10.5697 11.3596 12.1877 9.7773 11.4832 10.7718 12.2922 6.3301 6.1181 5.7196 7.5947 6.7976 8.2742 8.6728 8.6728 8.2742 5.0656 5.8626 4.9966 4.1996 3.3335 4.1306 10.2615 1.69 1.4631 2.31 8.5732 11.3173 11.2093 8.7539 10.0681 11.9762 12.6893 9.4128 11.548 11.024 12.8586 0.6783 2.6783 -1.8444 2.1783 0.6783 -0.3162 1.085 2.6783 3.6783 4.1783 2.6783 3.6783 2.1783 2.6783 1.1783 2.1783 -1.4377 -0.5241 0.3419 -2.3512 -1.0309 2.1783 -2.4558 -1.6187 -3.1602 -0.0364 -3.3693 -1.212 -4.0738 0.3703 -4.1783 -0.2175 2.0583 4.2609 3.5706 4.6532 4.6532 2.0957 2.786 3.5706 4.2609 1.7034 1.7034 3.1533 3.1533 1.7034 1.7034 0.4067 2.7152 1.8683 1.6414 -2.461 -1.9542 -2.2353 -3.0954 0.328 -3.4341 -1.5764 -4.5754 0.9869 -4.7447 0.0347 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 18 20 20 21 21 23 24 25 26 27 28 29 30 6 7 18 19 13 19 23 25 24 26 27 28 29 30 31 32 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 574 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C608000000000000001D000001E00080800000C6CE19E063F8093000600AA03346750041204042092001E98003878888A662280911184700026CE0388D807B0C0E00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[hydroxy(diphenyl)methyl]triazol-2-yl]-[2-(3-methoxypropyl)-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]-[2-(3-methoxypropyl)-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]-[2-(3-methoxypropyl)piperidin-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]-[2-(3-methoxypropyl)piperidin-1-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-methoxypropyl)piperidin-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]-[2-(3-methoxypropyl)piperidino]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H30N4O3/c1-32-18-10-16-22-15-8-9-17-28(22)24(30)29-26-19-23(27-29)25(31,20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-7,11-14,19,22,31H,8-10,15-18H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KQJQBFBNGWOZSP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.23179083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H30N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCCC1CCCCN1C(=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 COCCCC1CCCCN1C(=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 2021.05.07 434.23179083 32 1 0 1 0 0 0 0 1 -1