49783004 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 48 49 50 51 52 8 8 8 7 7 7 6 6 6 6 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 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 22 22 23 23 24 24 25 25 26 26 27 12 14 21 22 10 11 12 7 14 37 14 16 43 8 9 28 10 29 30 11 31 32 33 34 35 36 13 15 38 39 40 41 42 17 18 19 44 20 45 21 46 21 47 23 24 25 48 26 49 27 50 27 51 52 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 2 1 1 1 2 1 2 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 48 49 50 51 52 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 7.1962 6.3301 8.0622 6.3301 8.0622 7.1962 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 5.7932 8.5991 5.7932 8.5991 7.1962 -5 -0.5 3 -3.5 -0.5 1 -1.5 -2 -2 -3 -3 -4.5 -5 -0 -6 1.5 1 2.5 1.5 3 2.5 4 4.5 4.5 5.5 5.5 6 -1.19 -1.4174 -2.1077 -2.1077 -1.4174 -2.8923 -3.5826 -3.5826 -2.8923 -0.19 -4.4174 -5.1077 -6 -6.62 -6 1.31 0.38 2.81 1.19 3.62 4.19 4.19 5.81 5.81 6.62 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 18 19 20 22 22 23 24 25 26 17 18 19 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 477 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 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 00000371E07B30000000000000000000000000000000000000003C6080000000000000014000001E0010000000082CC1900433C683C004008800255250008208002122000888810E6C888C2622C4F19B863828ECD613C8E827B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-phenoxyphenyl)-3-(1-propanoyl-4-piperidyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(1-oxopropyl)-4-piperidinyl]-3-(4-phenoxyphenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-phenoxyphenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-phenoxyphenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-phenoxyphenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-phenoxyphenyl)-3-(1-propionyl-4-piperidyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H25N3O3/c1-2-20(25)24-14-12-17(13-15-24)23-21(26)22-16-8-10-19(11-9-16)27-18-6-4-3-5-7-18/h3-11,17H,2,12-15H2,1H3,(H2,22,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SENALBWTNSROLJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.18959167 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.18959167 27 0 0 0 0 0 0 0 1 -1