13934769 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 8 8 7 7 6 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 12 15 5 6 9 7 8 10 7 27 28 8 29 30 31 32 33 34 11 12 13 35 36 15 17 14 18 19 16 20 16 21 37 38 39 24 40 25 41 22 42 23 43 23 44 45 26 46 26 47 48 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 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 8.9282 8.9282 7.1962 5.4641 6.3301 7.1962 5.4641 6.3301 8.0622 4.5981 8.0622 8.9282 3.732 9.7942 8.9282 9.7942 7.1962 2.866 3.732 10.6882 10.6882 11.5942 11.5942 2 2.866 2 6.7287 5.9316 7.4082 7.8067 5.252 4.8535 5.9316 6.7287 4.1996 4.9966 7.5062 6.6592 6.8862 2.866 4.269 10.681 10.681 12.13 12.13 1.4631 2.866 1.4631 -1.75 2.25 -0.75 -1.75 -0.25 -1.75 -0.75 -2.25 -0.25 -2.25 0.75 -0.75 -1.75 -0.25 1.25 0.75 1.25 -2.25 -0.75 -0.7847 1.2847 -0.2708 0.7708 -1.75 -0.25 -0.75 0.2249 0.2249 -2.3326 -1.6423 -0.1674 -0.8577 -2.725 -2.725 -2.725 -2.725 1.7869 1.56 0.7131 -2.87 -0.44 -1.4046 1.9046 -0.5829 1.0829 -2.06 0.37 -0.44 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 16 18 19 20 21 22 24 25 18 19 16 20 21 24 25 22 23 23 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 583 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 0 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 00000371E07B30000000000000000000000000000000000000003C6081000000000000814000001E00000000000C0CC198043200830000008802A45240008200002400000888018804C80860328095319421086080008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-benzylpiperazin-1-yl)-3-methyl-naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[4-(phenylmethyl)-1-piperazinyl]naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-benzylpiperazin-1-yl)-3-methylnaphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-benzylpiperazin-1-yl)-3-methylnaphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[4-(phenylmethyl)piperazin-1-yl]naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-benzylpiperazino)-3-methyl-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H22N2O2/c1-16-20(22(26)19-10-6-5-9-18(19)21(16)25)24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SQISYIUWWITDRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.168127949 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H22N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCN(CC3)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCN(CC3)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.168127949 26 0 0 0 0 0 0 0 1 -1