69850585 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 13 13 14 14 15 15 17 18 18 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 12 12 15 16 19 47 27 30 8 9 32 33 10 34 35 11 36 37 38 39 40 41 13 14 16 17 42 17 18 43 44 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 2 1 1 2 1 1 1 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 10.6603 6.3301 12.3923 13.2583 9.7942 3.732 12.3923 11.5263 13.2583 11.5263 13.2583 12.3923 11.5263 11.5263 13.2583 10.6603 12.3923 14.1244 8.9282 8.9282 8.0622 7.1962 8.0622 7.1962 5.4641 4.5981 3.732 2.866 2 2.866 2 11.9938 12.7908 10.9157 11.3142 13.4704 13.8689 11.3142 10.9157 13.8689 13.4704 10.9893 12.3923 14.4344 14.6613 13.8144 9.7942 9.4651 8.0622 8.0622 6.6592 5.8626 5.0656 4.1996 4.9966 2.866 1.4631 2.866 1.4631 -0.5 -1 -0.5 1 1 0.5 -2.5 -2 -2 -1 -1 0.5 1 2 2 0.5 2.5 2.5 0.5 -0.5 1 -0.5 -1 0.5 -0.5 -1 -0.5 -1 -0.5 1 0.5 -2.975 -2.975 -1.8923 -2.5826 -2.5826 -1.8923 -0.4174 -1.1077 -1.1077 -0.4174 2.31 3.12 1.9631 2.81 3.0369 1.62 -0.81 1.62 -1.62 0.81 -0.0251 -0.0251 -1.475 -1.475 -1.62 -0.81 1.62 0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 12 13 14 15 19 19 20 21 22 22 27 28 29 30 12 15 27 30 13 14 17 17 20 21 23 24 23 24 28 29 31 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 546 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C58B100000000000001F000001E00100000000C0CE19E063FF693C81400A8033777740082882935222009D8213E6CD88C26FAC4FD9B8639A8EED413C8E9E7B8C9201C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-(1-piperidyl)-N-[4-[2-(2-pyridyl)ethoxy]phenyl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-(1-piperidinyl)-N-[4-[2-(2-pyridinyl)ethoxy]phenyl]-3-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-piperidin-1-yl-<I>N</I>-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-piperidin-1-yl-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-piperidin-1-yl-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-2-piperidino-N-[4-[2-(2-pyridyl)ethoxy]phenyl]nicotinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H28N4O2/c1-19-8-13-23(24(27-19)29-16-5-2-6-17-29)25(30)28-21-9-11-22(12-10-21)31-18-14-20-7-3-4-15-26-20/h3-4,7-13,15H,2,5-6,14,16-18H2,1H3,(H,28,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XZXFEFJJXBUAGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.22122615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H28N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=C(C=C1)C(=O)NC2=CC=C(C=C2)OCCC3=CC=CC=N3)N4CCCCC4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=C(C=C1)C(=O)NC2=CC=C(C=C2)OCCC3=CC=CC=N3)N4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.22122615 31 0 0 0 0 0 0 0 1 -1