102669 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 8 8 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 5 6 6 6 7 7 7 8 8 9 9 11 11 11 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 10 12 8 15 16 10 12 30 6 7 9 10 8 22 23 11 24 25 26 27 13 14 12 28 29 17 31 18 32 19 33 34 20 35 36 21 37 21 38 39 40 41 42 43 44 45 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 6 7 9 10 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 7.232 5.5 3.5 6.366 5.5 5 4.634 4 6 6.366 4.634 5.5 5.5 7 2.5 4 6 7.5 2 3.5 7 5.5826 4.8923 4.4219 4.0234 3.4174 4.1077 4.0234 4.4219 6.903 4.88 7.31 1.9174 2.6077 4.475 4.475 5.69 8.12 2.5369 1.69 1.4631 4.0369 3.19 2.9631 7.31 -0.2321 -3.232 1.5 -1.732 -0.2321 0.634 -0.7321 0.634 0.634 -0.7321 -1.732 -2.232 1.5 0.634 1.5 2.366 2.366 1.5 2.366 3.232 2.366 0.846 1.2446 -0.1494 -0.8397 0.4219 0.0234 -1.6244 -2.3147 -2.042 1.5 0.097 1.288 0.8894 1.9675 2.7646 2.903 1.5 2.676 2.903 2.056 3.542 3.769 2.922 2.903 3 8 8 8 8 8 8 5 9 9 13 14 17 18 6 13 14 17 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 373 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C4000000000000000010000001E00100000000E00C19804320083C000008802215210000200002000000888010800880820328095118420002094208888071C8BC08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(diethylamino)ethyl]-3-phenyl-piperidine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(diethylamino)ethyl]-3-phenylpiperidine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(diethylamino)ethyl]-3-phenylpiperidine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(diethylamino)ethyl]-3-phenylpiperidine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(diethylamino)ethyl]-3-phenyl-piperidine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(diethylamino)ethyl]-3-phenyl-piperidine-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BFMBKRQFMIILCH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.183778013 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H24N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCC1(CCC(=O)NC1=O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCC1(CCC(=O)NC1=O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.183778013 21 1 0 1 0 0 0 0 1 -1