67972140 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 17 8 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 21 14 15 7 9 14 15 16 40 11 18 41 8 15 24 10 17 25 12 26 27 16 28 29 13 14 30 13 31 32 33 34 35 36 37 38 39 19 20 21 42 22 43 23 23 44 45 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 1 1 1 2 1 1 1 2 1 2 1 1 1 7 4 15 8 24 2 1 8 7 17 10 25 2 1 11 6 13 14 30 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 4.5981 2.866 2.866 4.5981 3.732 2.866 4.5981 5.4641 5.4641 5.4641 3.732 5.4641 4.5981 3.732 3.732 4.5981 6.3301 2.866 3.732 2 3.732 2 2.866 4.0611 5.4641 5.6762 6.0747 5.6762 6.0747 3.732 6.0747 5.6762 4.9966 4.1996 4.1996 4.9966 6.6401 6.8671 6.0201 3.1951 2.3291 4.269 1.4631 1.4631 2.866 4 -1 -2 -1 -3.5 1 -2 -2.5 -0.5 -3.5 0.5 0.5 1 -0.5 -2.5 -4 -2 2 2.5 2.5 3.5 3.5 4 -1.69 -1.88 -1.0826 -0.3923 -4.0826 -3.3923 1.12 0.3923 1.0826 1.475 1.475 -4.475 -4.475 -2.5369 -1.69 -1.4631 -3.81 0.69 2.19 2.19 3.81 4.62 6 5 3 8 8 8 8 8 8 7 8 11 18 18 19 20 21 22 4 17 6 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 459 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 00000371E07B30000400000000000000000000000000000000003C5880000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1942008609600C8C8071801000A00000000020000000000000004000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloroanilino)-1-[(3R,4S)-4-methyl-2-oxo-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-2-oxo-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-methyl-2-oxopiperidin-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-methyl-2-oxopiperidin-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-methyl-2-oxidanylidene-piperidin-3-yl]piperidin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloroanilino)-1-[(3R,4S)-2-keto-4-methyl-3-piperidyl]-2-piperidone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H22ClN3O2/c1-11-7-8-19-16(22)15(11)21-9-3-6-14(17(21)23)20-13-5-2-4-12(18)10-13/h2,4-5,10-11,14-15,20H,3,6-9H2,1H3,(H,19,22)/t11-,14?,15+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NCRVNWBBSYALKN-AXWJTWPOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.1400546 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H22ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCNC(=O)C1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]1CCNC(=O)[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 61.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.1400546 23 3 2 1 0 0 0 0 1 -1