49783216 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 35 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 2 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 21 12 14 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 1 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 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 7.1962 3.732 4.5981 2.866 2.866 3.732 2.866 3.732 2 3.732 2 2.866 2 3.732 2 4.5981 5.4641 4.5981 6.3301 5.4641 6.3301 3.403 4.3426 3.9441 1.788 1.3894 3.9441 4.3426 1.3894 1.788 2.3291 1.788 1.3894 1.38 2 2.62 3.1951 5.4641 4.0611 6.8671 5.4641 4.5 -3.5 1 -2 1 2.5 -0 -0.5 -0.5 -1.5 -1.5 -3 -3.5 1.5 -4.5 3 2.5 4 3 4.5 4 0.31 -0.6077 0.0826 0.0826 -0.6077 -2.0826 -1.3923 -1.3923 -2.0826 1.31 -2.9174 -3.6077 -4.5 -5.12 -4.5 2.81 1.88 4.31 2.69 5.12 8 8 8 8 8 8 16 16 17 18 19 20 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 362 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330000010000000000000000000000000000000003C4000000000000000010000001E0050000001A828C1900433C083C000008800255250008200002102040888810864A8882022C0D191842008689602C8CA371000000000002000000000000000400000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-bromophenyl)-3-(1-propanoyl-4-piperidyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-bromophenyl)-3-[1-(1-oxopropyl)-4-piperidinyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-bromophenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-bromophenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-bromophenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-bromophenyl)-3-(1-propionyl-4-piperidyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H20BrN3O2/c1-2-14(20)19-9-7-13(8-10-19)18-15(21)17-12-5-3-11(16)4-6-12/h3-6,13H,2,7-10H2,1H3,(H2,17,18,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WYHOTNQWZKQMMG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.07389 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H20BrN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.07389 21 0 0 0 0 0 0 0 1 -1