58603042 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 8 8 8 7 7 7 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 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 12 12 13 15 15 16 16 16 18 18 19 19 20 20 21 21 22 13 14 17 10 11 12 7 13 14 14 17 36 8 9 23 10 24 25 11 26 27 28 29 30 31 15 32 33 16 18 19 17 34 35 20 37 21 38 22 39 22 40 41 2 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 2 1 1 1 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 2.866 6.3301 4.5981 4.5981 4.5981 5.4641 4.5981 5.4641 3.732 5.4641 3.732 4.5981 3.732 5.4641 3.732 3.732 4.5981 2.866 3.732 2 2.866 2 5.135 6.0747 5.6762 3.52 3.1215 5.6762 6.0747 3.1215 3.52 4.8101 5.2087 3.52 3.1215 6.001 2.866 4.269 1.4631 2.866 1.4631 1.5 1.5 4.5 -1.5 1.5 3 0.5 0 0 -1 -1 -2.5 2 2 -3 3 3.5 -2.5 -4 -3 -4.5 -4 0.81 -0.1077 0.5826 0.5826 -0.1077 -1.5826 -0.8923 -0.8923 -1.5826 -3.0826 -2.3923 3.5826 2.8923 3.31 -1.88 -4.31 -2.69 -5.12 -4.31 8 8 8 8 8 8 15 15 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 2021.10.14 452 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 1 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 00000371E07B30000000000000000000000000000000000000003C5880000000000000010000001E00100000000C28C19804310083C0000088022152100082000020000008880108048888202A88D1118420086897228888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-benzyl-4-piperidyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(phenylmethyl)-4-piperidinyl]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-benzylpiperidin-4-yl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-benzylpiperidin-4-yl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(phenylmethyl)piperidin-4-yl]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-benzyl-4-piperidyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H19N3O3/c20-14-10-15(21)19(16(22)17-14)13-6-8-18(9-7-13)11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,17,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RBXKEQFXGFZTQH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.14264148 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H19N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1N2C(=O)CC(=O)NC2=O)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1N2C(=O)CC(=O)NC2=O)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.14264148 22 0 0 0 0 0 0 0 1 -1