49783213 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 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 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 12 14 21 42 10 11 12 7 14 31 14 16 37 8 9 22 10 23 24 11 25 26 27 28 29 30 13 15 32 33 34 35 36 17 18 19 38 20 39 21 40 21 41 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 2 1 1 1 2 1 2 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 3.732 4.5981 7.1962 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 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 7.1962 -3.81 0.69 4.19 -2.31 0.69 2.19 -0.31 -0.81 -0.81 -1.81 -1.81 -3.31 -3.81 1.19 -4.81 2.69 2.19 3.69 2.69 4.19 3.69 0 -0.2274 -0.9177 -0.9177 -0.2274 -1.7023 -2.3926 -2.3926 -1.7023 1 -3.2274 -3.9177 -4.81 -5.43 -4.81 2.5 1.57 4 2.38 4.81 4.81 8 8 8 8 8 8 16 16 17 18 19 20 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 359 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07330000000000000000000000000000000000000003C4000000000000000010000001E0010080000082CC1900433C683C002008800255250008200002122000888810E6C88882622C2D1938470086CD613C8D827B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-hydroxyphenyl)-3-(1-propanoyl-4-piperidyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-hydroxyphenyl)-3-[1-(1-oxopropyl)-4-piperidinyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-hydroxyphenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-hydroxyphenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-hydroxyphenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-hydroxyphenyl)-3-(1-propionyl-4-piperidyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H21N3O3/c1-2-14(20)18-9-7-12(8-10-18)17-15(21)16-11-3-5-13(19)6-4-11/h3-6,12,19H,2,7-10H2,1H3,(H2,16,17,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AGRIEKMAWYPDPT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.15829154 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H21N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.15829154 21 0 0 0 0 0 0 0 1 -1