65687 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 8 8 8 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 24 24 24 12 19 13 24 17 5 6 10 7 25 26 8 27 28 9 29 30 9 31 32 33 34 11 35 36 12 13 14 15 16 17 16 37 38 18 19 20 21 22 39 23 40 23 41 42 43 44 45 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 2 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 45 4.666 8.1962 4.666 7.2746 8.1464 7.2631 9.0066 8.1232 8.995 6.4144 6.426 5.5321 7.3321 5.5321 7.3321 6.426 4.666 3.8 3.8 2.9061 2.9061 2 2 9.0641 7.7534 8.5504 7.0443 6.6538 9.2253 9.6158 8.5163 7.7192 9.6068 9.2003 6.1957 5.8051 7.8678 6.4188 2.9132 2.9132 1.4643 1.4643 8.7562 9.6022 9.372 -0.0272 -0.0031 -3.0272 1.5173 1.0274 2.5173 1.5374 3.0272 2.5373 1.0074 0.0074 -0.5272 -0.5064 -1.5272 -1.5481 -2.0619 -2.0272 -1.5272 -0.5272 -2.0619 0.0074 -1.5481 -0.5064 -0.4998 0.5479 0.5571 3.0974 2.4026 0.9572 1.6521 3.5068 3.4976 2.4367 3.1223 1.5875 0.8926 -1.8601 -2.6819 -2.6819 0.6274 -1.8601 -0.1944 -1.0379 -0.8077 0.0384 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 12 13 14 14 15 17 18 18 19 20 21 22 12 19 12 13 14 15 16 17 16 18 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 448 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 00000371E07A30000000000000000000000000000000000000003C6881000000000000914000001E00000000000C04C198063206830004008802A05200008208002420000888010E0CC80C273684B51B863968E7E01588A98798EDECCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-4-(1-piperidylmethyl)xanthen-9-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-4-(1-piperidinylmethyl)-9-xanthenone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-4-(piperidin-1-ylmethyl)xanthen-9-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-4-(piperidin-1-ylmethyl)xanthen-9-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-4-(piperidin-1-ylmethyl)xanthen-9-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-4-(piperidinomethyl)xanthone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PYSOHOOUXFWCFF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.15214353 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H21NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3O2)CN4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3O2)CN4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.15214353 24 0 0 0 0 0 0 0 1 -1