24817131 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 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 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 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 18 18 19 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 13 20 22 23 11 12 13 6 8 14 17 14 20 47 9 10 29 11 30 31 12 32 33 34 35 36 37 15 16 18 19 38 17 39 40 41 42 43 44 45 46 21 22 48 49 50 51 24 25 26 52 27 53 28 54 28 55 56 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4.5981 6.0274 8.8805 3.732 3.732 2.923 5.4921 3.732 2.866 4.5981 2.866 4.5981 3.732 4.5411 2.866 4.232 3.232 2.866 2 6.2353 7.1863 7.9295 9.6237 10.5747 9.4158 11.3179 10.1589 11.11 4.269 2.654 2.2554 5.2087 4.8101 2.2554 2.654 4.8101 5.2087 2.866 4.5965 2.8676 2.246 2.866 3.486 2.31 1.4631 1.69 5.621 6.8952 7.6749 8.2205 7.4409 10.7036 8.8261 11.9075 10.03 11.5707 -3.4077 3.0183 2.0913 -1.9077 1.0923 1.6801 1.3711 0.0923 -0.4077 -0.4077 -1.4077 -1.4077 -2.9077 1.6801 -3.4077 2.6311 2.6311 -4.4077 -2.9077 2.0402 1.7312 2.4003 2.7604 2.4514 3.7386 3.1205 4.4077 4.0987 0.4023 0.1749 -0.5154 -0.5154 0.1749 -1.3 -1.9903 -1.9903 -1.3 -2.7877 3.1327 3.1327 -4.4077 -5.0277 -4.4077 -2.3708 -2.5977 -3.4446 0.7646 1.1838 1.3495 2.9477 2.782 1.845 3.9302 2.929 5.0142 4.5136 8 8 8 8 8 8 8 8 8 8 8 5 5 6 14 16 23 23 24 25 26 27 6 14 17 16 17 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 514 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C400000000000000001C000001E00180000000D2CE192063FB693C80400AA0033777400920C0321A2001DD8213E6C988C26A6C4F95A86BC28BEFF13C8A8079040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[1-(2-methylpropanoyl)-4-piperidyl]pyrazol-3-yl]-3-phenoxy-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[1-(2-methyl-1-oxopropyl)-4-piperidinyl]-3-pyrazolyl]-3-phenoxypropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenoxypropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenoxypropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenoxy-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1-isobutyryl-4-piperidyl)pyrazol-3-yl]-3-phenoxy-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H28N4O3/c1-16(2)21(27)24-13-9-17(10-14-24)25-19(8-12-22-25)23-20(26)11-15-28-18-6-4-3-5-7-18/h3-8,12,16-17H,9-11,13-15H2,1-2H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LJKQKHUKPKDDJH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.21614077 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H28N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(=O)N1CCC(CC1)N2C(=CC=N2)NC(=O)CCOC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(=O)N1CCC(CC1)N2C(=CC=N2)NC(=O)CCOC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.21614077 28 0 0 0 0 0 0 0 1 -1