1184632 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 35 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 21 22 21 17 9 10 11 16 17 37 20 22 7 8 23 24 9 25 26 10 27 28 29 30 31 32 12 13 14 33 15 34 16 35 16 36 18 19 20 21 38 39 22 40 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 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 5.4641 4.5981 2.866 2.866 2.866 2.866 2 3.732 2 3.732 2.866 2 3.732 2 3.732 2.866 3.732 3.732 4.5981 2.866 4.5981 3.732 2.4675 3.2646 1.3894 1.788 3.9441 4.3426 1.788 1.3894 4.3426 3.9441 1.4631 4.269 1.4631 4.269 2.3291 5.135 2.3291 3.732 4.75 1.25 -2.75 1.25 4.25 -4.75 -4.25 -4.25 -3.25 -3.25 -1.75 -1.25 -1.25 -0.25 -0.25 0.25 1.75 2.75 3.25 3.25 4.25 4.75 -5.225 -5.225 -4.1423 -4.8326 -4.8326 -4.1423 -2.6674 -3.3577 -3.3577 -2.6674 -1.56 -1.56 0.06 0.06 1.56 2.94 2.94 5.37 8 8 8 8 8 8 8 8 8 8 8 8 5 5 11 11 12 13 14 15 18 18 19 21 20 22 12 13 14 15 16 16 19 20 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 365 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07B20000010000000000000000000000000000000003C588000000000000001C000001E0050000001AC08C19A043CC093C81000A8023577540082802035022408D8212864F80820FAC0D591842188609400C8CBD71801000C00008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-[4-(1-piperidyl)phenyl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-[4-(1-piperidinyl)phenyl]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-<I>N</I>-(4-piperidin-1-ylphenyl)pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-(4-piperidin-1-ylphenyl)pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromanyl-N-(4-piperidin-1-ylphenyl)pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-(4-piperidinophenyl)nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18BrN3O/c18-14-10-13(11-19-12-14)17(22)20-15-4-6-16(7-5-15)21-8-2-1-3-9-21/h4-7,10-12H,1-3,8-9H2,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CDLXJHORIARGIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.06332 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18BrN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC(=CN=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC(=CN=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.06332 22 0 0 0 0 0 0 0 1 -1