56863 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 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 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26 12 20 12 13 45 8 9 11 6 7 10 12 9 27 28 8 29 30 31 32 33 34 14 15 13 35 36 16 37 17 38 18 39 21 22 19 40 19 41 42 23 43 44 24 46 25 47 48 49 50 26 51 26 52 53 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 13 3 11 16 37 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 3.5 4.6736 3.268 5 5 4.134 5.866 5.866 4.134 5.766 5 4.5 4.134 6.7057 5.5924 4.134 7.4718 6.3584 7.2981 3 3.268 5 2 3.268 5 4.134 3.9219 3.5234 6.4766 6.0781 6.0781 6.4766 3.5234 3.9219 5.212 5.6106 4.134 6.8134 5.0098 8.0544 6.2508 7.7731 3.5826 2.8923 2.731 2.731 5.5369 2 1.38 2 2.731 5.5369 4.134 2.9808 3.9656 -0.8852 0.1148 2.1148 1.6148 1.6148 0.6148 0.6148 2.7576 -0.8852 2.9808 -1.3852 2.4156 3.7424 -2.3852 3.0584 4.3852 4.0432 3.8469 -2.8852 -2.8852 3.8469 -3.8852 -3.8852 -4.3852 2.1974 1.5072 1.5072 2.1974 0.0322 0.7225 0.7225 0.0322 -1.4678 -0.7775 -0.7652 1.805 3.9545 2.8463 4.9958 4.4417 4.0589 4.4574 -1.1952 -2.5752 -2.5752 4.4669 3.8469 3.2269 -4.1952 -4.1952 -5.0052 8 8 3 8 8 8 8 8 8 8 8 8 8 10 10 13 14 15 16 16 17 18 21 22 24 25 14 15 3 17 18 21 22 19 19 24 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 433 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A30000000000000000000000000000000000000003C6080000000000000014000001E00000800000E14E19806320883000600880220D208000200002000000888010808880A363280951186700024C001989807BCC8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 1-(2-hydroxy-2-phenyl-ethyl)-4-phenyl-piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(2-hydroxy-2-phenylethyl)-4-phenyl-4-piperidinecarboxylic acid ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 1-(2-hydroxy-2-phenylethyl)-4-phenylpiperidine-4-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 1-(2-oxidanyl-2-phenyl-ethyl)-4-phenyl-piperidine-4-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(2-hydroxy-2-phenyl-ethyl)-4-phenyl-isonipecotic acid ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C22H27NO3/c1-2-26-21(25)22(19-11-7-4-8-12-19)13-15-23(16-14-22)17-20(24)18-9-5-3-6-10-18/h3-12,20,24H,2,13-17H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DBDXZFAMJLGFGD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 353.199094 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C22H27NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 353.45468 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 49.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 353.199094 26 1 0 1 0 0 0 0 1 1