3698672 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 49 50 51 52 53 54 55 56 57 58 59 60 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 2 3 3 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 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 26 27 27 27 28 28 29 29 30 30 31 31 32 32 13 15 6 7 11 12 18 44 33 59 60 8 34 35 9 36 37 10 38 39 10 40 41 42 43 12 13 15 14 16 17 16 19 20 45 22 23 21 46 21 47 48 25 49 26 50 25 26 27 51 52 28 53 54 29 30 31 55 32 56 33 57 33 58 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 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 7.7331 7.7331 6.001 6.001 2.5369 6.001 5.135 5.135 4.269 4.269 6.8671 6.8671 7.7331 8.5991 7.7331 8.5991 9.4931 6.001 9.4931 10.3991 10.3991 5.135 6.8671 6.001 5.135 6.8671 6.001 5.135 5.135 4.269 4.269 3.403 3.403 6.6116 6.2131 4.7365 5.5335 5.5335 4.7365 3.6584 4.0569 4.0569 3.6584 5.4641 9.4859 9.4859 10.9349 10.9349 4.5981 7.404 4.5981 7.404 6.2131 6.6116 5.672 4.269 4.269 2.866 2.5369 2 4.56 0.56 3.56 1.56 -4.44 4.56 3.06 5.06 3.56 4.56 3.06 2.06 3.56 3.06 1.56 2.06 3.5947 0.56 1.5253 3.0808 2.0392 0.06 0.06 -1.44 -0.94 -0.94 -2.44 -2.94 -3.94 -2.44 -4.44 -2.94 -3.94 4.4523 5.1426 2.585 2.585 5.535 5.535 3.6677 2.9774 5.1426 4.4523 1.87 4.2146 0.9054 3.3929 1.7271 0.37 0.37 -1.25 -1.25 -3.0226 -2.3323 -4.25 -1.82 -5.06 -2.63 -5.06 -4.13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 18 18 19 20 22 23 24 24 28 28 29 30 31 32 16 17 19 20 22 23 21 21 25 26 25 26 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C60C1020000000000815000001E00100000000C0CC1980430C083C000008802A45240008200002502000888018864C8082032C095B1842108609000C8C9C71989C08E88000000001000001000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(4-aminophenyl)methyl]anilino]-3-(1-piperidyl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(4-aminophenyl)methyl]anilino]-3-(1-piperidinyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(4-aminophenyl)methyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(4-aminophenyl)methyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[(4-aminophenyl)methyl]phenyl]amino]-3-piperidin-1-yl-naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-aminobenzyl)anilino]-3-piperidino-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H27N3O2/c29-21-12-8-19(9-13-21)18-20-10-14-22(15-11-20)30-25-26(31-16-4-1-5-17-31)28(33)24-7-3-2-6-23(24)27(25)32/h2-3,6-15,30H,1,4-5,16-18,29H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XPJRZJVEPMVSFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.21032711 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H27N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=C(C=C4)CC5=CC=C(C=C5)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=C(C=C4)CC5=CC=C(C=C5)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.21032711 33 0 0 0 0 0 0 0 1 -1