49783009 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 47 8 8 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 13 15 23 24 23 11 12 13 8 15 34 15 17 40 9 10 25 11 26 27 12 28 29 30 31 32 33 14 16 35 36 37 38 39 18 19 20 41 21 42 22 43 22 44 23 45 46 47 2 2 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 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 43 44 45 46 47 3.732 4.5981 7.1962 8.0622 2.866 2.866 3.732 2.866 2 3.732 2 3.732 2.866 2 3.732 2 4.5981 5.4641 4.5981 6.3301 5.4641 6.3301 7.1962 8.0622 3.403 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.3291 1.788 1.3894 1.38 2 2.62 3.1951 5.4641 4.0611 6.8671 5.4641 8.3722 8.5991 7.7522 -4.25 0.25 4.75 3.25 -2.75 0.25 1.75 -0.75 -1.25 -1.25 -2.25 -2.25 -3.75 -4.25 0.75 -5.25 2.25 1.75 3.25 2.25 3.75 3.25 3.75 5.25 -0.44 -0.6674 -1.3577 -1.3577 -0.6674 -2.1423 -2.8326 -2.8326 -2.1423 0.56 -3.6674 -4.3577 -5.25 -5.87 -5.25 2.06 1.13 3.56 1.94 4.37 4.7131 5.56 5.7869 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 2021.10.14 453 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C4000000000000000010000001E00100000000C28C1980633C883C00400880225D25800820000250200088881086CC8882632C0F5998431086CD603C8E9A798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[(1-propanoyl-4-piperidyl)carbamoylamino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[oxo-[[1-(1-oxopropyl)-4-piperidinyl]amino]methyl]amino]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[(1-propanoylpiperidin-4-yl)carbamoylamino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[(1-propanoylpiperidin-4-yl)carbamoylamino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[(1-propanoylpiperidin-4-yl)carbamoylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1-propionyl-4-piperidyl)carbamoylamino]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H23N3O4/c1-3-15(21)20-10-8-14(9-11-20)19-17(23)18-13-6-4-12(5-7-13)16(22)24-2/h4-7,14H,3,8-11H2,1-2H3,(H2,18,19,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GNEUFGISXKMMKV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.16885622 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H23N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.16885622 24 0 0 0 0 0 0 0 1 -1