49783008 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 8 8 8 8 7 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 3 -1 8 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 14 16 8 8 12 13 14 9 16 33 16 18 39 23 10 11 24 12 25 26 13 27 28 29 30 31 32 15 17 34 35 36 37 38 19 20 21 40 22 41 23 42 23 43 2 2 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 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 43 3.732 4.5981 7.1962 8.0622 2.866 2.866 3.732 7.1962 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 -4 0.5 5 3.5 -2.5 0.5 2 4 -0.5 -1 -1 -2 -2 -3.5 -4 1 -5 2.5 2 3.5 2.5 4 3.5 -0.19 -0.4174 -1.1077 -1.1077 -0.4174 -1.8923 -2.5826 -2.5826 -1.8923 0.81 -3.4174 -4.1077 -5 -5.62 -5 2.31 1.38 3.81 2.19 4.62 8 8 8 8 8 8 18 18 19 20 21 22 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 435 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B8000000000000000000000000000000000000003C4000000000000000010000001E00140000000828C1900433C083D0400089002552530082000021020028888108648A882022C0D191842008689602C8C8271000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-nitrophenyl)-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-nitrophenyl)-3-[1-(1-oxopropyl)-4-piperidinyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-nitrophenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-nitrophenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-nitrophenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-nitrophenyl)-3-(1-propionyl-4-piperidyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H20N4O4/c1-2-14(20)18-9-7-12(8-10-18)17-15(21)16-11-3-5-13(6-4-11)19(22)23/h3-6,12H,2,7-10H2,1H3,(H2,16,17,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UMXCVEHDFUBEMH-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 2021.10.14 320.14845513 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H20N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.14845513 23 0 0 0 0 0 0 0 1 -1