9443478 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 17 8 8 7 7 7 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 4 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 16 16 17 18 18 19 19 20 20 21 17 14 15 7 8 12 22 15 16 36 14 37 38 10 23 24 11 25 26 10 11 14 27 28 29 30 31 13 15 32 33 34 35 17 18 19 20 39 21 40 21 41 42 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 1 1 1 1 2 2 1 1 1 1 2 1 1 12 4 13 15 32 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 4 6.134 5 7 5 7.866 6.134 7.866 7 6.134 7.866 6.5 7 7 5.5 4 3.5 3.5 2.5 2.5 2 7.31 5.5234 5.9219 8.0781 8.4766 7.5369 5.9219 5.5234 8.4766 8.0781 7.12 6.4631 7.31 7.5369 5.31 7.866 8.403 3.81 2.19 2.19 1.38 -0.761 2.739 -0.761 -0.761 -2.493 2.739 -0.261 -0.261 1.239 0.739 0.739 -1.627 -2.493 2.239 -1.627 -2.493 -1.627 -3.359 -1.627 -3.359 -2.493 -1.2979 -0.1533 -0.8436 -0.8436 -0.1533 1.549 1.3216 0.6314 0.6314 1.3216 -1.627 -2.803 -3.03 -2.183 -3.03 3.359 2.429 -3.896 -1.09 -3.896 -2.493 5 8 8 8 8 8 8 12 16 16 17 18 19 20 13 17 18 19 20 21 21 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 383 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07330000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609400C8C8071400000A00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(1S)-2-(2-chloroanilino)-1-methyl-2-oxo-ethyl]piperidin-1-ium-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-piperidin-1-iumcarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2<I>S</I>)-1-(2-chloroanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2S)-1-[(2-chlorophenyl)amino]-1-oxidanylidene-propan-2-yl]piperidin-1-ium-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(1S)-2-(2-chloroanilino)-2-keto-1-methyl-ethyl]piperidin-1-ium-4-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20ClN3O2/c1-10(19-8-6-11(7-9-19)14(17)20)15(21)18-13-5-3-2-4-12(13)16/h2-5,10-11H,6-9H2,1H3,(H2,17,20)(H,18,21)/p+1/t10-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IEMHLFCIHQJOBL-JTQLQIEISA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.1322296 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H21ClN3O2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.80 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)NC1=CC=CC=C1Cl)[NH+]2CCC(CC2)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C(=O)NC1=CC=CC=C1Cl)[NH+]2CCC(CC2)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.1322296 21 1 1 0 0 0 0 0 1 -1