16915 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 8 8 7 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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 20 20 10 18 10 7 8 11 5 6 9 10 7 21 22 8 23 24 25 26 27 28 12 13 14 29 30 15 31 16 32 19 33 17 34 17 35 36 20 37 38 39 40 41 42 43 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 2 1 2 1 2 1 1 1 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 3.5 4.6736 5 5 5.866 4.134 5.866 4.134 5.766 4.5 5 5.5924 6.7057 4.134 6.3584 7.4718 7.2981 3 4.134 2 6.4766 6.0781 3.9219 3.5234 6.0781 6.4766 3.5234 3.9219 5.212 5.6106 5.0098 6.8134 3.597 6.2508 8.0544 7.7731 3.5826 2.8923 3.597 4.6709 2 1.38 2 1.9808 2.9656 -0.8852 1.1148 0.6148 0.6148 -0.3852 -0.3852 1.7576 1.9808 -1.8852 2.7424 1.4156 -2.3852 3.3852 2.0584 3.0432 2.8469 -3.3852 2.8469 0.5071 1.1974 1.1974 0.5071 -0.9678 -0.2775 -0.2775 -0.9678 -2.4678 -1.7775 2.9545 0.805 -2.0752 3.9958 1.8463 3.4417 3.0589 3.4574 -3.6952 -3.6952 3.4669 2.8469 2.2269 8 8 8 8 8 8 9 9 12 13 15 16 12 13 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 326 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000000000000003C4000000000000000010000001E00000000000E00E19806320883000400880220D2080082000020000008880108008808203280951086200024C001888807BCC8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-allyl-4-phenyl-piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyl-1-prop-2-enyl-4-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-phenyl-1-prop-2-enylpiperidine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-phenyl-1-prop-2-enylpiperidine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-phenyl-1-prop-2-enyl-piperidine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-allyl-4-phenyl-isonipecotic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H23NO2/c1-3-12-18-13-10-17(11-14-18,16(19)20-4-2)15-8-6-5-7-9-15/h3,5-9H,1,4,10-14H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YUNKDDDGCRLMAF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.172878976 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H23NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1(CCN(CC1)CC=C)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1(CCN(CC1)CC=C)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.172878976 20 0 0 0 0 0 0 0 1 1