46883473 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 8 7 7 7 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 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 19 19 20 20 21 22 12 7 9 12 12 18 38 21 22 6 7 10 11 8 23 24 25 26 9 27 28 29 30 13 14 31 32 33 15 34 16 35 17 36 17 37 39 19 20 21 40 22 41 42 43 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 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 4 4.866 5.732 5.732 4 4.866 4 5.732 5.732 3.5 3 4.866 2.5 4 2 3.5 2.5 5.732 4.866 6.5981 4.866 6.5981 5.2646 4.4675 3.3894 3.788 6.3426 5.9441 5.9441 6.3426 3 2.38 3 2.19 4.62 1.38 3.81 6.269 2.19 4.3291 7.135 4.3291 7.135 -1.299 0.201 -1.299 -4.299 1.701 2.201 0.701 1.701 0.701 2.567 1.701 -0.799 2.567 3.433 3.433 4.299 4.299 -2.299 -2.799 -2.799 -3.799 -3.799 2.6759 2.6759 0.8086 0.1184 1.5933 2.2836 0.1184 0.8086 2.321 1.701 1.081 2.03 3.433 3.433 4.836 -0.989 4.836 -2.489 -2.489 -4.109 -4.109 8 8 3 8 8 8 8 8 8 8 8 8 8 4 4 5 10 10 13 14 15 16 18 18 19 20 21 22 11 13 14 15 16 17 17 19 20 21 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 375 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C588000000000000001C000001E00100000000E08C11A043FC093C81000A8023467540082802031022008D820386498882062C0D1D1842408689602C8C8271080C00F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-3-phenyl-N-(4-pyridyl)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-pyridin-4-yl-1-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-3-phenyl-<I>N</I>-pyridin-4-ylpiperidine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-3-phenyl-N-pyridin-4-ylpiperidine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-3-phenyl-N-pyridin-4-yl-piperidine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-3-phenyl-N-(4-pyridyl)piperidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N3O/c1-18(15-6-3-2-4-7-15)10-5-13-21(14-18)17(22)20-16-8-11-19-12-9-16/h2-4,6-9,11-12H,5,10,13-14H2,1H3,(H,19,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GHVKHDJQMCSVLZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCCN(C1)C(=O)NC2=CC=NC=C2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCCN(C1)C(=O)NC2=CC=NC=C2)C3=CC=CC=C3 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 2021.05.07 295.168462302 22 1 0 1 0 0 0 0 1 -1