69849989 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 58 59 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 27 28 28 29 29 30 30 31 16 22 25 10 11 13 13 17 16 19 47 27 30 8 9 12 32 10 33 34 11 35 36 37 38 39 40 41 42 43 14 15 16 18 44 18 45 46 20 21 23 48 24 49 23 24 50 51 26 52 53 27 54 55 28 29 56 31 57 31 58 59 2 1 1 1 1 1 1 2 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 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 58 59 7.1962 5.4641 8.0622 7.1962 5.4641 2.866 9.7942 8.9282 9.7942 8.0622 8.9282 10.6603 7.1962 6.3301 5.4641 6.3301 6.3301 5.4641 5.4641 4.5981 6.3301 5.4641 4.5981 6.3301 4.5981 4.5981 3.732 3.732 2.866 2 2 9.7942 9.3267 8.5297 10.0063 10.4048 7.8501 7.4516 8.5297 9.3267 10.9703 11.1972 10.3503 4.9272 6.3301 4.9272 4.9272 4.0611 6.8671 4.0611 6.8671 3.9875 4.386 5.2087 4.8101 4.269 2.866 1.4631 1.4631 -2 2 -3.5 -5 -2 3.5 -2.5 -2 -3.5 -2.5 -4 -2 -4 -3.5 -4 -2.5 -5.5 -5 -1 -0.5 -0.5 1 0.5 0.5 2.5 3.5 4 5 5.5 4 5 -1.88 -1.525 -1.525 -4.0826 -3.3923 -1.9174 -2.6077 -4.475 -4.475 -2.5369 -1.69 -1.4631 -3.69 -6.12 -5.31 -2.31 -0.81 -0.81 0.81 0.81 2.6077 1.9174 3.3923 4.0826 5.31 6.12 3.69 5.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 13 14 15 17 19 19 20 21 22 22 27 28 29 30 13 17 27 30 14 15 18 18 20 21 23 24 23 24 28 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 544 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C58B100000000000001F000001E00100000000D0CE19E063FF693C81400A8033777740082882935222009D8213E6CD88C26FAC4FD9B8639A8EED413C8E9E7B8C1200E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methyl-1-piperidyl)-N-[4-[2-(2-pyridyl)ethoxy]phenyl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methyl-1-piperidinyl)-N-[4-[2-(2-pyridinyl)ethoxy]phenyl]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylpiperidin-1-yl)-<I>N</I>-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylpiperidin-1-yl)-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylpiperidin-1-yl)-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylpiperidino)-N-[4-[2-(2-pyridyl)ethoxy]phenyl]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H28N4O2/c1-19-11-16-29(17-12-19)24-23(6-4-15-27-24)25(30)28-21-7-9-22(10-8-21)31-18-13-20-5-2-3-14-26-20/h2-10,14-15,19H,11-13,16-18H2,1H3,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ADMSZLRFROVRDA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.22122615 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H28N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)C2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OCCC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)C2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OCCC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.22122615 31 0 0 0 0 0 0 0 1 -1