57215467 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 7 7 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 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 3 8 9 3 7 29 5 21 6 7 10 22 6 23 24 25 26 27 28 11 30 31 12 32 33 14 34 35 13 36 37 13 38 39 40 41 15 42 43 16 17 18 44 19 45 20 46 20 47 48 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 3 1 2 5 21 3 1 4 6 7 10 22 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 47 48 3.732 5.4641 4.5981 6.3301 4.5981 5.4641 6.3301 2.866 3.732 7.1962 2 2.866 2 7.1962 8.0622 8.0622 8.9282 8.9282 9.7942 9.7942 4.5981 6.8671 4.386 3.9875 5.8626 5.0656 6.5422 6.9407 5.4641 3.2646 2.4675 3.9441 4.3426 7.4082 7.8067 1.788 1.3894 2.4675 3.2646 1.3894 1.788 6.9841 6.5856 7.5252 8.9282 8.9282 10.3312 10.3312 -1.75 -1.75 -1.25 -0.25 -0.25 0.25 -1.25 -1.25 -2.75 0.25 -1.75 -3.25 -2.75 1.25 1.75 2.75 1.25 3.25 1.75 2.75 -1.87 -0.56 0.3326 -0.3577 0.7249 0.7249 -1.8326 -1.1423 -2.37 -0.7751 -0.7751 -3.3326 -2.6423 -0.3326 0.3577 -1.1674 -1.8577 -3.725 -3.725 -2.6423 -3.3326 1.8326 1.1423 3.06 0.63 3.87 1.44 3.06 3 3 8 8 8 8 8 8 3 4 15 15 16 17 18 19 1 10 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B00000000000000000000000000000000000000003C5880000000000000010000001C00100000000D00C11804310083C000008002204200000200002000000888800800888820228091108420002890028888071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-phenylethyl)-2-(1-piperidyl)piperidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-phenylethyl)-2-(1-piperidinyl)piperidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-phenylethyl)-2-piperidin-1-ylpiperidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-phenylethyl)-2-piperidin-1-ylpiperidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-phenylethyl)-2-piperidin-1-yl-piperidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-phenethyl-2-piperidino-piperidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H28N2/c1-3-7-16(8-4-1)9-10-17-11-12-18(19-15-17)20-13-5-2-6-14-20/h1,3-4,7-8,17-19H,2,5-6,9-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HEUGDLBUNRRPRM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.225248902 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H28N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2CCC(CN2)CCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2CCC(CN2)CCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.225248902 20 2 0 2 0 0 0 0 1 -1