49783423 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 17 17 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 2 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 21 21 20 22 13 15 11 12 13 8 15 32 15 17 38 9 10 23 11 24 25 12 26 27 28 29 30 31 14 16 33 34 35 36 37 18 19 20 39 21 40 22 22 41 1 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 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 2 3.732 8.9282 5.4641 7.1962 4.5981 3.732 5.4641 5.4641 6.3301 6.3301 7.1962 8.0622 8.0622 4.5981 8.9282 3.732 2.866 4.5981 2.866 4.5981 3.732 5.4641 5.252 4.8535 5.9316 6.7287 6.7287 5.9316 7.4082 7.8067 4.0611 7.8501 7.4516 9.2382 9.4651 8.6182 3.1951 2.3291 5.135 5.135 -3.5 -4.5 2.5 -0.5 2.5 1 -0.5 1.5 2.5 1 3 1.5 3 4 -0 4.5 -1.5 -2 -2 -3 -3 -3.5 0.88 3.0826 2.3923 0.5251 0.5251 3.475 3.475 0.9174 1.6077 1.31 4.5826 3.8923 3.9631 4.81 5.0369 -0.19 -1.69 -1.69 -3.31 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 2021.10.14 400 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 00000371E07330000600000000000000000000000000000000003C4000000000000000010000001E0210000000082AC1902433C083C00000880025525000820000210700088AC1086688882022C1D391842008689602C8C8271000000000004000020000040000800004000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dichlorophenyl)-3-(1-propanoyl-4-piperidyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dichlorophenyl)-3-[1-(1-oxopropyl)-4-piperidinyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dichlorophenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dichlorophenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dichlorophenyl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dichlorophenyl)-3-(1-propionyl-4-piperidyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H19Cl2N3O2/c1-2-14(21)20-7-5-10(6-8-20)18-15(22)19-11-3-4-12(16)13(17)9-11/h3-4,9-10H,2,5-8H2,1H3,(H2,18,19,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WONCGSPOZBLWHV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.0854322 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H19Cl2N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC(=C(C=C2)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC(=C(C=C2)Cl)Cl 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 2021.10.14 343.0854322 22 0 0 0 0 0 0 0 1 -1