43815 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 9 8 8 8 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 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 22 23 24 24 18 11 17 21 24 22 24 9 10 35 7 8 12 25 9 11 26 10 27 28 29 30 31 32 33 34 13 14 15 36 16 37 18 38 18 39 19 20 21 40 23 41 22 23 42 43 44 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 2 1 1 1 2 1 2 1 1 1 1 6 7 8 12 25 1 1 7 6 9 11 26 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 2.866 5.4641 9.0084 9.0084 2.866 2.866 3.732 2 3.732 2 4.5981 2.866 3.732 2 3.732 2 6.3301 2.866 7.1962 6.3301 8.0622 8.0622 7.1962 9.592 3.403 4.269 1.3894 1.788 4.3426 3.9441 1.788 1.3894 4.1996 4.9966 2.866 4.269 1.4631 4.269 1.4631 7.1962 5.7932 7.1962 10.0529 10.0529 -3.31 1.19 0.9947 -0.6147 2.69 0.69 1.19 1.19 2.19 2.19 0.69 -0.31 -0.81 -0.81 -1.81 -1.81 0.69 -2.31 1.19 -0.31 0.69 -0.31 -0.81 0.19 0.38 1.5 1.2977 0.6074 2.0823 2.7726 2.7726 2.0823 0.2151 0.2151 3.31 -0.5 -0.5 -2.12 -2.12 1.81 -0.62 -1.43 -0.2247 0.6047 6 5 8 8 8 8 8 8 8 8 8 8 8 8 6 7 12 12 13 14 15 16 17 17 19 20 21 22 12 11 13 14 15 16 18 18 19 20 21 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 402 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A31000000000000000000000000000001200000003C6080000000000048014000001F00100000000D04E1980F300E82C004008002204200000208002020000888800E88881D272284B11AA63822A7D0158EA807D0F0EE0E81000008000040000200001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>,4<I>R</I>)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AHOUBRCZNHFOSL-YOEHRIQHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.14272166 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20FNO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.14272166 24 2 2 0 0 0 0 0 1 -1