24816687 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 47 48 49 50 51 52 53 54 55 17 8 8 8 7 7 7 6 6 6 6 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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 27 27 28 28 29 30 30 31 20 14 16 49 26 27 11 12 13 14 18 43 29 31 9 10 14 32 11 33 34 12 35 36 37 38 39 40 15 41 42 16 17 19 20 44 22 23 21 45 21 46 24 47 25 48 26 50 26 51 28 29 30 52 53 31 54 55 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 46 47 48 49 50 51 52 53 54 55 6.001 8.5991 2.5369 11.1972 5.135 7.7331 12.0632 6.8671 6.8671 6.001 6.001 5.135 4.269 7.7331 4.269 3.403 5.135 8.5991 3.403 5.135 4.269 8.5991 9.4651 9.4651 10.3312 10.3312 11.1972 10.3312 12.0632 10.3312 11.1972 7.404 7.0791 7.4776 6.3996 5.6025 5.6025 6.3996 4.923 4.5244 4.0569 3.6584 7.1962 5.672 2.866 4.269 8.0622 9.4651 2 9.4651 10.8681 9.7942 12.6002 9.7942 11.1972 -5.5 -1 -3.5 2.5 -2 0.5 5 -1 -2 -0.5 -2.5 -1 -2.5 -0.5 -3.5 -4 -4 1 -5 -5 -5.5 2 0.5 2.5 1 2 3.5 4 4 5 5.5 -1.31 -2.5826 -1.8923 -0.0251 -0.0251 -2.975 -2.975 -0.4174 -1.1077 -1.9174 -2.6077 0.81 -3.69 -5.31 -6.12 2.31 -0.12 -3.81 3.12 0.69 3.69 3.69 5.31 6.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 15 15 16 17 18 18 19 20 22 23 24 25 27 27 28 30 29 31 16 17 19 20 22 23 21 21 24 25 26 26 28 29 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000400000000000000000000000000000000003C788100000000000001D000001E02100800000D0EC19A243CC693C81600A8023577540482882031672008D8213F6E980E26F2C7B39B877828E6D411D8F807B4C0200E006000200008000000C0004000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-chloro-2-hydroxy-phenyl)methyl]-N-[4-(3-pyridyloxy)phenyl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-chloro-2-hydroxyphenyl)methyl]-<I>N</I>-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-chloranyl-2-oxidanyl-phenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(5-chloro-2-hydroxy-benzyl)-N-[4-(3-pyridyloxy)phenyl]isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H24ClN3O3/c25-19-3-8-23(29)18(14-19)16-28-12-9-17(10-13-28)24(30)27-20-4-6-21(7-5-20)31-22-2-1-11-26-15-22/h1-8,11,14-15,17,29H,9-10,12-13,16H2,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SMCOOOYSEWGAID-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 2021.10.14 437.1506193 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H24ClN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C(=O)NC2=CC=C(C=C2)OC3=CN=CC=C3)CC4=C(C=CC(=C4)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C(=O)NC2=CC=C(C=C2)OC3=CN=CC=C3)CC4=C(C=CC(=C4)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.1506193 31 0 0 0 0 0 0 0 1 -1