46883510 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 56 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 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 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 12 7 9 12 12 18 43 25 28 6 7 10 11 8 30 31 32 33 9 34 35 36 37 13 14 38 39 40 15 41 16 42 17 44 17 45 46 19 47 48 20 21 22 49 23 50 24 51 24 52 25 26 27 53 29 54 29 55 56 2 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 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 5 6 7 10 11 3 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 56 4 4.866 5.732 10.0622 4 4.866 4 5.732 5.732 3.5 3 4.866 2.5 4 2 3.5 2.5 5.732 6.5981 7.4641 6.5981 8.3301 7.4641 8.3301 9.1962 9.1962 10.0622 10.9282 10.9282 5.2646 4.4675 3.3894 3.788 6.3426 5.9441 5.9441 6.3426 3 2.38 3 2.19 4.62 6.269 1.38 3.81 2.19 5.1215 5.52 7.4641 6.0611 8.8671 7.4641 8.6592 10.0622 11.4651 11.4651 -0.549 0.951 -0.549 -3.049 2.451 2.951 1.451 2.451 1.451 3.317 2.451 -0.049 3.317 4.183 4.183 5.049 5.049 -1.549 -2.049 -1.549 -3.049 -2.049 -3.549 -3.049 -3.549 -4.549 -5.049 -3.549 -4.549 3.4259 3.4259 1.5586 0.8684 2.3433 3.0336 0.8684 1.5586 3.071 2.451 1.831 2.78 4.183 -0.239 4.183 5.586 5.586 -1.4414 -2.1316 -0.929 -3.359 -1.739 -4.169 -4.859 -5.669 -3.239 -4.859 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 10 10 13 14 15 16 19 19 20 21 22 23 25 26 27 28 25 28 11 13 14 15 16 17 17 20 21 22 23 24 24 26 27 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 524 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C788100000000000001D000001E00100000000E08C11E043F8093C81000A8033467540082802031022008D8A03864988820E2C09191842008688602C8C8071080C00FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-3-phenyl-N-[[4-(2-pyridyl)phenyl]methyl]piperidine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-3-phenyl-N-[[4-(2-pyridinyl)phenyl]methyl]-1-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-3-phenyl-<I>N</I>-[(4-pyridin-2-ylphenyl)methyl]piperidine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-3-phenyl-N-[(4-pyridin-2-ylphenyl)methyl]piperidine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-3-phenyl-N-[(4-pyridin-2-ylphenyl)methyl]piperidine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-3-phenyl-N-[4-(2-pyridyl)benzyl]piperidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27N3O/c1-25(22-8-3-2-4-9-22)15-7-17-28(19-25)24(29)27-18-20-11-13-21(14-12-20)23-10-5-6-16-26-23/h2-6,8-14,16H,7,15,17-19H2,1H3,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQJWBTBQHCLTMC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.215412493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCCN(C1)C(=O)NCC2=CC=C(C=C2)C3=CC=CC=N3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCCN(C1)C(=O)NCC2=CC=C(C=C2)C3=CC=CC=N3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.215412493 29 1 0 1 0 0 0 0 1 -1