5904427 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 17 8 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 2 2 3 4 5 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 6 13 13 14 11 12 14 16 16 37 38 9 10 13 23 11 24 25 12 26 27 28 29 30 31 15 32 33 34 17 18 19 20 35 21 36 22 39 22 40 1 1 1 2 2 1 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 2 1 1 1 2 1 2 1 1 1 6 -1 2 16 17 7 2 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 4.5981 3.732 2 3.732 2.866 3.732 5.4641 2.866 2 3.732 2 3.732 2.866 2.866 2 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 3.403 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 1.69 1.4631 2.31 3.1951 6.001 6.001 5.4641 3.1951 6.001 5.25 -0.25 -0.25 -5.25 -3.75 0.75 0.75 -1.75 -2.25 -2.25 -3.25 -3.25 -0.75 -4.75 -5.25 1.25 2.25 2.75 2.75 3.75 3.75 4.25 -1.44 -1.6674 -2.3577 -2.3577 -1.6674 -3.1423 -3.8326 -3.8326 -3.1423 -4.7131 -5.56 -5.7869 2.44 2.44 1.06 0.13 4.06 4.06 8 8 8 8 8 8 17 17 18 19 20 21 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 439 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330000400000000000000000000000000000000003C4000000000000000010000001E02140000000D02C19824330883500000A80223F238008200002005000888012806980820B28193118420006486008888073480000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(Z)-[amino-(4-chlorophenyl)methylene]amino] 1-acetylpiperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-acetyl-4-piperidinecarboxylic acid [(Z)-[amino-(4-chlorophenyl)methylidene]amino] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(<I>Z</I>)-[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 1-acetylpiperidine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(Z)-[azanyl-(4-chlorophenyl)methylidene]amino] 1-ethanoylpiperidine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-acetylisonipecotic acid [(Z)-[amino-(4-chlorophenyl)methylene]amino] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H18ClN3O3/c1-10(20)19-8-6-12(7-9-19)15(21)22-18-14(17)11-2-4-13(16)5-3-11/h2-5,12H,6-9H2,1H3,(H2,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LIRZGSMUSYHKHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.1036691 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H18ClN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.77 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCC(CC1)C(=O)ON=C(C2=CC=C(C=C2)Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCC(CC1)C(=O)O/N=C(/C2=CC=C(C=C2)Cl)\N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.1036691 22 0 0 0 1 1 0 0 1 -1