67034938 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 8 7 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 18 18 18 20 20 21 21 22 22 23 24 24 25 23 16 19 45 19 8 12 16 10 13 19 14 20 44 9 10 26 11 18 27 28 29 13 30 31 15 32 33 34 35 16 17 36 17 37 38 39 40 41 42 43 21 22 23 46 24 47 25 25 48 49 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 1 1 1 2 1 1 1 2 1 2 1 1 1 8 5 9 10 26 3 1 9 8 11 18 27 3 1 14 7 16 17 36 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 4.5981 2.866 6.3301 7.1962 4.5981 5.4641 2.866 4.5981 3.732 5.4641 3.732 5.4641 4.5981 3.732 5.4641 3.732 4.5981 2.866 6.3301 2.866 3.732 2 3.732 2 2.866 5.135 3.732 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 4.1996 4.9966 3.732 6.0747 5.6762 4.9966 4.1996 3.176 2.3291 2.556 2.3291 6.8671 4.269 1.4631 1.4631 2.866 4.655 -0.345 -4.345 -2.845 -0.345 -2.845 1.655 -1.345 -1.845 -1.845 -2.845 0.155 -3.345 1.155 1.155 0.155 1.655 -1.345 -3.345 2.655 3.155 3.155 4.155 4.155 4.655 -1.035 -1.225 -1.9527 -1.2624 -2.7373 -3.4276 -0.4276 0.2627 -3.82 -3.82 1.775 1.0473 1.7376 2.13 2.13 -0.8081 -1.035 -1.8819 1.345 -4.655 2.845 2.845 4.465 5.275 3 3 3 8 8 8 8 8 8 8 9 14 20 20 21 22 23 24 5 18 7 21 22 23 24 25 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 504 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000400000000000000000000000000000000003C5880000000000000010000001E02100800000D2AC1902432C883C00200880025525800820000210700088881886688086032C193B1942008609600C8C8071801000A00000000020000000000000004000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-(3-chloroanilino)-2-oxo-1-piperidyl]-4-methyl-piperidine-1-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-(3-chloroanilino)-2-oxo-1-piperidinyl]-4-methyl-1-piperidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-(3-chloroanilino)-2-oxopiperidin-1-yl]-4-methylpiperidine-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-(3-chloroanilino)-2-oxopiperidin-1-yl]-4-methylpiperidine-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-[(3-chlorophenyl)amino]-2-oxidanylidene-piperidin-1-yl]-4-methyl-piperidine-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-(3-chloroanilino)-2-keto-piperidino]-4-methyl-piperidine-1-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H24ClN3O3/c1-12-7-9-21(18(24)25)11-16(12)22-8-3-6-15(17(22)23)20-14-5-2-4-13(19)10-14/h2,4-5,10,12,15-16,20H,3,6-9,11H2,1H3,(H,24,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HBZMSZRQPLJJFU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.1506193 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H24ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCN(CC1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCN(CC1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.1506193 25 3 0 3 0 0 0 0 1 -1