42646311 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 60 61 62 63 64 65 8 8 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 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 17 17 18 18 19 19 20 21 22 22 24 24 25 25 26 27 27 28 28 28 29 29 30 30 31 31 32 32 34 34 34 35 35 35 14 21 28 23 33 34 12 13 15 14 17 45 15 19 23 27 52 10 11 14 36 12 37 38 13 39 40 41 42 43 44 16 18 46 21 22 20 23 20 47 48 24 25 49 26 50 26 51 53 29 30 54 55 56 31 57 32 58 33 59 33 60 35 61 62 63 64 65 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 60 61 62 63 64 65 7.1962 10.6603 5.4641 2.866 8.0622 8.9282 8.9282 6.3301 8.0622 8.9282 7.1962 8.9282 7.1962 8.0622 8.0622 7.1962 8.9282 7.1962 8.9282 8.0622 9.7942 8.0622 6.3301 9.7942 8.0622 8.9282 5.4641 11.5263 4.5981 5.4641 3.732 4.5981 3.732 2.866 2 7.5252 9.5388 9.1403 6.9841 6.5856 9.1403 9.5388 6.5856 6.9841 9.4651 6.6592 9.4651 8.0622 7.5252 10.3312 7.5252 6.8671 8.9282 11.8363 12.0632 11.2163 4.5981 6.001 3.1951 4.5981 3.0781 3.4766 1.69 1.4631 2.31 4 5 -2 -5.5 0.5 4 -1 -3.5 2.5 2 2 1 1 3.5 -0.5 -1 5 -2 -2 -2.5 5.5 5.5 -2.5 6.5 6.5 7 -4 5.5 -3.5 -5 -4 -5.5 -5 -6.5 -7 2.81 1.8923 2.5826 2.5826 1.8923 0.4174 1.1077 1.1077 0.4174 3.69 -0.69 -2.31 -3.12 5.19 6.81 6.81 -3.81 7.62 4.9631 5.81 6.0369 -2.88 -5.31 -3.69 -6.12 -7.0826 -6.3923 -6.4631 -7.31 -7.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 15 16 17 17 18 19 21 22 24 25 27 27 29 30 31 32 15 19 16 18 21 22 20 20 24 25 26 26 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 676 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000000000000003C788100000000000001D000001E00100000000D0CE19A063FF693C81400A8023777740082882935222009D8213F6CD88E2672C4BD9B873928ECD413D8E9A7B440000A00400000000010000080000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]-1-piperidyl]pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-[4-[(2-methoxyanilino)-oxomethyl]-1-piperidinyl]-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-ethoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]piperidin-1-yl]pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]piperidin-1-yl]pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]piperidin-1-yl]pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(2-methoxyphenyl)carbamoyl]piperidino]-N-p-phenetyl-isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H30N4O4/c1-3-35-22-10-8-21(9-11-22)29-27(33)20-12-15-28-25(18-20)31-16-13-19(14-17-31)26(32)30-23-6-4-5-7-24(23)34-2/h4-12,15,18-19H,3,13-14,16-17H2,1-2H3,(H,29,33)(H,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LKHJAYJUIVVFFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.22670545 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H30N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC=CC=C4OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC=CC=C4OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.22670545 35 0 0 0 0 0 0 0 1 -1