60258258 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 57 8 8 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 23 24 25 26 26 27 27 28 28 29 29 30 30 31 13 19 10 11 12 12 17 13 43 44 15 19 48 8 9 13 32 10 33 34 11 35 36 37 38 39 40 14 15 16 41 42 18 45 18 46 47 20 21 22 24 49 25 50 24 25 26 51 52 27 28 29 53 30 54 31 55 31 56 57 2 2 1 1 1 1 2 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 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 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 56 57 9.7942 7.1962 10.6603 11.5263 11.5263 8.0622 10.6603 9.7942 11.5263 9.7942 11.5263 10.6603 10.6603 9.7942 8.9282 9.7942 11.5263 10.6603 7.1962 6.3301 6.3301 5.4641 4.5981 5.4641 4.5981 3.732 2.866 3.732 2 2.866 2 11.1972 9.5822 9.1836 12.1369 11.7383 9.1836 9.5822 11.7383 12.1369 9.3267 8.5297 11.5263 12.0632 9.2573 12.0632 10.6603 8.0622 6.8671 5.4641 5.4641 4.0611 2.866 4.269 1.4631 2.866 1.4631 3.69 0.19 0.19 -1.31 3.69 -1.31 2.19 1.69 1.69 0.69 0.69 -0.81 3.19 -1.31 -0.81 -2.31 -2.31 -2.81 -0.81 -1.31 -2.31 -0.81 -2.31 -2.81 -1.31 -2.81 -2.31 -3.81 -2.81 -4.31 -3.81 2.5 2.2726 1.5823 1.5823 2.2726 0.7977 0.1074 0.1074 0.7977 -0.3351 -0.3351 4.31 3.38 -2.62 -2.62 -3.43 -1.93 -2.62 -0.19 -3.43 -1 -1.69 -4.12 -2.5 -4.93 -4.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 12 14 16 17 20 20 21 22 23 23 26 26 27 28 29 30 12 17 14 16 18 18 21 22 24 25 24 25 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C788100000000000001D000001E00100000000D00C19A043DB093C81000A8023377740082802935022009D8A13864D88820F2C0DD91842108689602C8C9A71C88C08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[[(4-phenylbenzoyl)amino]methyl]-2-pyridyl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[[[oxo-(4-phenylphenyl)methyl]amino]methyl]-2-pyridinyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[[(4-phenylbenzoyl)amino]methyl]pyridin-2-yl]piperidine-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[[(4-phenylbenzoyl)amino]methyl]pyridin-2-yl]piperidine-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[[(4-phenylphenyl)carbonylamino]methyl]pyridin-2-yl]piperidine-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[[(4-phenylbenzoyl)amino]methyl]-2-pyridyl]isonipecotamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H26N4O2/c26-23(30)20-12-15-29(16-13-20)24-22(7-4-14-27-24)17-28-25(31)21-10-8-19(9-11-21)18-5-2-1-3-6-18/h1-11,14,20H,12-13,15-17H2,(H2,26,30)(H,28,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XJTOISQOJPVTHA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.20557608 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H26N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCC1C(=O)N)C2=C(C=CC=N2)CNC(=O)C3=CC=C(C=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCC1C(=O)N)C2=C(C=CC=N2)CNC(=O)C3=CC=C(C=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.20557608 31 0 0 0 0 0 0 0 1 -1