2854806 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 8 8 7 7 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 7 8 8 8 9 9 10 10 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 22 12 14 5 6 10 11 16 33 7 23 24 8 25 26 9 27 28 9 29 30 31 32 11 12 14 13 15 17 15 18 19 34 35 20 36 21 37 22 38 39 21 40 41 42 43 44 2 2 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 1 1 1 1 1 1 1 1 2 1 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 5.4641 5.4641 3.732 3.732 2.866 3.732 2 2.866 2 4.5981 4.5981 5.4641 6.3301 5.4641 6.3301 3.732 7.2241 7.2241 2.866 8.1301 8.1301 2.866 3.2646 2.4675 3.9441 4.3426 1.788 1.3894 2.4675 3.2646 1.3894 1.788 3.1951 4.3426 3.9441 7.2169 7.2169 2.2554 2.654 8.6659 8.6659 3.486 2.866 2.246 -2.5 1.5 -1.5 0.5 -1 -2.5 -1.5 -3 -2.5 -1 -0 -1.5 -1 0.5 -0 1.5 -1.5347 0.5347 2 -1.0208 0.0208 3 -0.5251 -0.5251 -3.0826 -2.3923 -0.9174 -1.6077 -3.475 -3.475 -2.3923 -3.0826 0.19 1.3923 2.0826 -2.1546 1.1546 2.1077 1.4174 -1.3329 0.3329 3 3.62 3 8 8 8 8 8 8 13 13 15 17 18 20 15 17 18 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 478 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C4080000000000000810000001E00100000000C0CC19804320083C000008802A45240000200002400000888818800C80820328095318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-piperidyl)-3-(propylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-piperidinyl)-3-(propylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-piperidin-1-yl-3-(propylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-piperidin-1-yl-3-(propylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-piperidin-1-yl-3-(propylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-piperidino-3-(propylamino)-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H22N2O2/c1-2-10-19-15-16(20-11-6-3-7-12-20)18(22)14-9-5-4-8-13(14)17(15)21/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IOMUUZTZKRLIOJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCCCC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.168127949 22 0 0 0 0 0 0 0 1 -1