56846691 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 6 6 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 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 21 22 22 23 23 24 17 43 20 44 8 9 11 16 21 6 7 10 25 8 26 27 9 28 29 30 31 32 33 12 13 14 15 17 34 18 35 16 19 21 36 22 20 20 37 23 38 39 24 40 24 41 42 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 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 6.3981 4.666 4.666 4.666 4.666 5.5321 3.8 5.5321 3.8 4.666 4.666 5.5321 3.8 3.8 5.5321 3.8 5.5321 3.8 2.9061 4.666 5.5321 2.9061 2 2 5.203 6.1426 5.7441 3.588 3.1894 5.7441 6.1426 3.1894 3.588 6.069 3.2631 6.069 3.2631 2.9132 6.069 2.9132 1.4643 1.4643 6.935 4.1291 3.3623 4.3623 -1.6377 -4.6377 0.3623 -0.1377 -0.1377 -1.1377 -1.1377 1.3623 -2.6377 1.8623 1.8623 -3.1377 -3.1377 -4.1377 2.8623 2.8623 -2.603 3.3623 -4.1377 -4.6723 -3.1168 -4.1585 0.6723 -0.2453 0.4449 0.4449 -0.2453 -1.7203 -1.03 -1.03 -1.7203 1.5523 1.5523 -2.8277 3.1723 -1.983 -4.4477 -5.2923 -2.8048 -4.4706 3.0523 4.6723 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 10 10 11 11 12 13 14 14 15 16 17 18 19 22 23 16 21 12 13 14 15 17 18 16 19 21 22 20 20 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 410 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C7881000000000000B1F400001E00000800000D0CC19E043CC6F3081200A0033467440082802031222008D8203EEC980926E2C2D1D384740964C011C9D80790C0F00EA0000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-(4-quinolyl)-4-piperidyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-(4-quinolinyl)-4-piperidinyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-quinolin-4-ylpiperidin-4-yl)benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-quinolin-4-ylpiperidin-4-yl)benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-quinolin-4-ylpiperidin-4-yl)benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-(4-quinolyl)-4-piperidyl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20N2O2/c23-19-6-5-15(13-20(19)24)14-8-11-22(12-9-14)18-7-10-21-17-4-2-1-3-16(17)18/h1-7,10,13-14,23-24H,8-9,11-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DELSIAQBXMLIQV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.152477885 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=CC(=C(C=C2)O)O)C3=CC=NC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=CC(=C(C=C2)O)O)C3=CC=NC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.152477885 24 0 0 0 0 0 0 0 1 -1