67986279 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 17 8 7 7 7 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 18 18 19 19 20 21 21 22 20 15 6 10 15 8 11 38 12 17 42 7 8 23 9 16 24 25 26 11 27 28 13 29 30 32 33 14 15 31 14 34 35 36 37 39 40 41 18 19 20 43 21 44 22 22 45 46 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 6 3 8 7 23 2 1 7 6 16 9 24 2 1 12 5 14 15 31 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 4.5981 2.866 4.5981 5.4641 2.866 4.5981 3.732 5.4641 3.732 5.4641 4.5981 3.732 5.4641 4.5981 3.732 2.866 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 3.732 4.1996 4.9966 6.0747 5.6762 4.9966 4.1996 6.001 3.176 2.3291 2.556 2.3291 4.269 1.4631 1.4631 2.866 4 -1 -1 -3.5 1 -2 -2.5 -2.5 -3.5 -0.5 -4 0.5 0.5 1 -0.5 -2 2 2.5 2.5 3.5 3.5 4 -1.69 -1.88 -2.6077 -1.9174 -3.3923 -4.0826 -1.0826 -0.3923 1.12 -4.475 -4.475 0.3923 1.0826 1.475 1.475 -3.81 -1.4631 -1.69 -2.5369 0.69 2.19 2.19 3.81 4.62 5 6 3 8 8 8 8 8 8 6 7 12 17 17 18 19 20 21 3 16 5 18 19 20 21 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E07B20000400000000000000000000000000000000003C5880000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1942008609600C8C8071801000A00000000020000000000000004000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloroanilino)-1-[(3R,4S)-4-methyl-3-piperidyl]piperidin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloroanilino)-1-[(3R,4S)-4-methyl-3-piperidinyl]-2-piperidinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloroanilino)-1-[(3<I>R</I>,4<I>S</I>)-4-methylpiperidin-3-yl]piperidin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloroanilino)-1-[(3R,4S)-4-methylpiperidin-3-yl]piperidin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(3-chlorophenyl)amino]-1-[(3R,4S)-4-methylpiperidin-3-yl]piperidin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloroanilino)-1-[(3R,4S)-4-methyl-3-piperidyl]-2-piperidone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H24ClN3O/c1-12-7-8-19-11-16(12)21-9-3-6-15(17(21)22)20-14-5-2-4-13(18)10-14/h2,4-5,10,12,15-16,19-20H,3,6-9,11H2,1H3/t12-,15?,16-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZANJTCBNJBTILU-IRNAAHPTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.1607901 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H24ClN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCNCC1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]1CCNC[C@@H]1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.1607901 22 3 2 1 0 0 0 0 1 -1