123692 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 16 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 11 17 3 9 10 4 5 11 6 22 23 7 24 25 8 26 27 8 28 29 30 31 12 32 33 13 34 35 15 14 36 37 14 38 39 40 41 16 42 17 18 19 20 43 21 44 21 45 46 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 1 1 1 1 1 1 1 1 1 1 1 2 2 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 45 46 4.6783 6.4355 6.2619 6.2619 7.1279 7.1279 7.9939 7.9939 5.6695 7.3752 5.2619 5.8431 7.5489 6.7828 4.6783 3.732 3.732 2.866 2.866 2 2 5.6513 6.0498 7.5264 6.7294 6.7294 7.5264 8.6045 8.206 8.206 8.6045 5.0869 5.3595 7.4829 7.9952 5.7355 5.2231 8.1315 7.8589 7.2578 6.4728 4.8709 2.866 2.866 1.4631 1.4631 -1.5319 0.2576 -0.7272 -1.7272 -0.2272 -2.2272 -0.7272 -1.7272 0.9004 0.5996 -0.7272 1.8852 1.5844 2.2272 0.0775 -0.2272 -1.2272 0.2728 -1.7272 -0.2272 -1.2272 -1.6196 -2.3098 0.2477 0.2477 -2.7022 -2.7022 -0.8349 -0.1446 -2.3098 -1.6196 1.1124 0.3634 -0.011 0.5996 2.4958 1.8852 1.3724 2.1214 2.6257 2.7642 0.6668 0.8928 -2.3472 0.0828 -1.5372 8 8 8 8 8 8 8 8 8 8 1 1 11 15 16 16 17 18 19 20 11 17 15 16 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 344 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A00004000000000000000000000000001200000003C608000000000004801F000001C04000000000C88C158043001C3000008840220420000830080200810488818080488082022A09111842008608000A888071080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(benzothiophen-2-yl)cyclohexyl]piperidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(benzothiophen-2-yl)cyclohexyl]piperidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RGSVXQJPSWZXOP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.17077098 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H25NS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 31.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.17077098 21 0 0 0 0 0 0 0 1 -1