24819944 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 16 8 8 8 8 8 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 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 1 1 1 2 5 5 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 15 15 16 16 17 17 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 30 31 31 32 3 4 8 21 14 20 27 20 14 16 17 12 13 10 11 14 33 12 34 35 13 36 37 38 39 40 41 16 18 20 42 43 44 19 45 46 19 47 48 49 50 22 23 24 51 25 52 26 28 26 53 29 30 54 55 31 56 32 57 58 59 60 32 61 62 2 2 1 1 2 1 1 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 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 15 16 18 20 42 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 11.5263 8.0622 11.0263 12.0263 3.732 4.5981 7.1962 10.6603 8.9282 8.9282 9.7942 9.7942 10.6603 8.0622 5.4641 6.3301 7.1962 5.4641 6.3301 4.5981 12.3923 13.2583 12.3923 14.1244 13.2583 14.1244 2.866 15.0183 15.0183 2 15.9244 15.9244 8.9282 8.7162 8.3176 9.3957 10.1928 10.1928 9.3957 10.8723 11.2708 5.4641 5.9316 6.7287 7.8067 7.4082 5.252 4.8535 6.7287 5.9316 13.2583 11.8554 13.2583 2.4675 3.2646 15.0111 15.0111 2.31 1.4631 1.69 16.4601 16.4601 0.4827 -2.5173 1.3487 -0.3834 -1.0173 -2.5173 -1.0173 -0.0173 -1.0173 -0.0173 -1.5173 0.4827 -1.0173 -1.5173 -1.0173 -1.5173 -0.0173 -0.0173 0.4827 -1.5173 0.9827 0.4827 1.9827 0.9827 2.4827 1.9827 -1.5173 0.448 2.5173 -1.0173 0.9619 2.0035 -1.6373 0.5653 -0.125 -1.9923 -1.9923 0.9576 0.9576 -1.5999 -0.9097 -1.6373 -1.9923 -1.9923 -0.125 0.5653 0.5653 -0.125 0.9576 0.9576 -0.1373 2.2927 3.1027 -1.9923 -1.9923 -0.172 3.1373 -0.4804 -0.7073 -1.5543 0.6498 2.3156 3 8 8 8 8 8 8 8 8 8 8 8 15 21 21 22 23 24 24 25 26 28 29 31 20 22 23 24 25 26 28 26 29 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 772 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004000000000000000000000000000000000003C7881000000000000C15000001E04004000000D00E1D8063209C3000402880221D2187042001020000008881908008808203A8091108620002686008888079C91820E90000080001000002000010000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-[1-(2-naphthylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[1-(2-naphthalenylsulfonyl)-4-piperidinyl]-oxomethyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-(1-naphthalen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-(1-naphthalen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)carbonylpiperidine-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[1-(2-naphthylsulfonyl)isonipecotoyl]nipecotic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H30N2O5S/c1-2-31-24(28)21-8-5-13-25(17-21)23(27)19-11-14-26(15-12-19)32(29,30)22-10-9-18-6-3-4-7-20(18)16-22/h3-4,6-7,9-10,16,19,21H,2,5,8,11-15,17H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UTROIRZHOWFCMZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.18754324 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H30N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1CCCN(C1)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=CC=CC=C4C=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1CCCN(C1)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=CC=CC=C4C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 92.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.18754324 32 1 0 1 0 0 0 0 1 -1