2815864 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 17 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 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 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 20 8 37 14 11 12 14 6 17 7 23 21 9 10 13 11 31 32 12 29 30 35 36 33 34 15 16 17 18 38 19 39 21 20 40 20 41 22 42 43 44 24 25 26 45 27 46 28 47 28 48 49 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 7.7567 5.2567 6.6227 5.7567 4.7861 3.808 3.308 5.7567 6.6227 4.8907 6.6227 4.8907 6.2567 5.7567 7.2567 5.7567 4.8907 7.7567 6.2567 7.2567 3.9771 3.7692 3.4013 2.4067 3.989 2 3.5823 2.5878 4.6786 4.2801 7.2333 6.8348 4.2801 4.6786 6.8348 7.2333 4.6367 7.5667 5.1367 8.3767 5.9467 4.3757 3.6403 3.1628 2.0423 4.6056 1.3834 3.9467 2.3356 5.4536 2.8555 -1.5105 -0.0105 -2.505 -2.713 -1.8469 1.9895 1.4895 1.4895 0.4895 0.4895 2.8555 -1.0105 2.8555 3.7215 -1.5105 3.7215 4.5876 4.5876 -1.1038 -0.1256 -3.6265 -3.731 -4.4355 -4.6446 -5.3491 -5.4536 2.0721 1.3818 1.3818 2.0721 0.5971 -0.0931 -0.0931 0.5971 2.8555 2.3186 3.7215 3.7215 5.1245 0.0033 0.4808 -0.2545 -3.2294 -4.3707 -4.7094 -5.8506 -6.02 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 13 13 15 16 17 18 19 23 23 24 25 26 27 6 17 7 21 15 16 18 19 21 20 20 24 25 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 541 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E07BB0000400000000000000000000000001600000003C608000000000000001D000001E02080800000C4EC19E2432C093000200AA0325725000920404261700189801B87EC808663A81D39194718866CE0188D94790C0E00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 [4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-(5-methyl-2-phenyl-triazol-4-yl)methanone IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 [4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-(5-methyl-2-phenyl-4-triazolyl)methanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 [4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-(5-methyl-2-phenyl-1,2,3-triazol-4-yl)methanone IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 [4-(4-chlorophenyl)-4-hydroxy-piperidino]-(5-methyl-2-phenyl-triazol-4-yl)methanone InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C21H21ClN4O2/c1-15-19(24-26(23-15)18-5-3-2-4-6-18)20(27)25-13-11-21(28,12-14-25)16-7-9-17(22)10-8-16/h2-10,28H,11-14H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 WOKREELBTKSZQM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 3.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 396.135304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C21H21ClN4O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 396.87004 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CC1=NN(N=C1C(=O)N2CCC(CC2)(C3=CC=C(C=C3)Cl)O)C4=CC=CC=C4 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC1=NN(N=C1C(=O)N2CCC(CC2)(C3=CC=C(C=C3)Cl)O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 71.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 396.135304 28 0 0 0 0 0 0 0 1 1