70723952 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 8 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 11 4 7 11 12 17 19 5 9 23 6 24 25 8 26 27 8 28 29 30 31 10 32 33 13 34 35 12 14 15 16 18 36 20 37 21 38 18 39 40 41 42 43 22 44 22 45 46 2 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 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 4 2 5 9 23 3 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 6.3301 7.1962 8.9757 6.3301 6.3301 7.1962 8.0622 8.0622 5.4641 4.5981 7.1962 8.0622 3.732 8.1667 3.732 2.866 9.6448 9.1448 9.1836 2.866 2 2 6.3301 6.1181 5.7196 7.5947 6.7976 8.2742 8.6728 8.6728 8.2742 5.0656 5.8626 4.9966 4.1996 7.706 4.269 2.866 10.2615 9.397 9.7901 9.3125 8.5772 2.866 1.4631 1.4631 -1.1488 0.3512 -0.742 0.8512 1.8512 2.3512 0.8512 1.8512 0.3512 0.8512 -0.6488 -1.1488 0.3512 -2.1433 -0.6488 0.8512 -1.4852 -2.3512 0.2361 -1.1488 0.3512 -0.6488 0.2312 2.4338 1.7436 2.8262 2.8262 0.2686 0.9589 1.7436 2.4338 -0.1237 -0.1237 1.3262 1.3262 -2.5582 -0.9588 1.4712 -1.4204 -2.9176 0.1072 0.8426 0.365 -1.7688 0.6612 -0.9588 8 8 3 8 8 8 8 8 8 8 8 8 3 3 4 12 13 13 14 15 16 17 20 21 12 17 9 14 15 16 18 20 21 18 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 364 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003C400000000000000001C000001E00000000000C28C19E043E80930C1000A8033577540082802037022008D821B864D80860F2C095B1942108608600C8C9871881C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-methylpyrrol-2-yl)-[2-(2-phenylethyl)-1-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-methyl-2-pyrrolyl)-[2-(2-phenylethyl)-1-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-methylpyrrol-2-yl)-[2-(2-phenylethyl)piperidin-1-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-methylpyrrol-2-yl)-[2-(2-phenylethyl)piperidin-1-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-methylpyrrol-2-yl)-[2-(2-phenylethyl)piperidin-1-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-methylpyrrol-2-yl)-(2-phenethylpiperidino)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H24N2O/c1-20-14-7-11-18(20)19(22)21-15-6-5-10-17(21)13-12-16-8-3-2-4-9-16/h2-4,7-9,11,14,17H,5-6,10,12-13,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HUNVRTNIJWKDPJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.188863393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H24N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C=CC=C1C(=O)N2CCCCC2CCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C=CC=C1C(=O)N2CCCCC2CCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.188863393 22 1 0 1 0 0 0 0 1 -1