24818153 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 57 58 59 60 61 62 63 17 8 8 7 7 7 6 6 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 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 27 27 29 29 29 28 6 11 14 12 13 41 14 17 44 16 8 9 10 14 11 30 31 12 32 33 13 34 35 15 36 37 38 39 40 16 42 43 19 18 45 46 20 47 48 23 24 21 49 50 22 51 52 25 53 54 26 55 27 56 29 57 58 28 59 28 60 61 62 63 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 11 2 8 15 36 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 2 6.1871 8.2749 8.2749 9.7749 5.2361 8.2749 7.7749 9.1409 7.4089 6.7749 9.1409 7.4089 8.7749 6.1871 5.2361 10.2749 11.2749 4.4271 11.7749 12.7749 13.2749 4.5316 3.5135 14.2749 3.7226 2.7045 2.809 14.7749 8.3575 7.6672 9.7515 9.353 7.1968 6.7983 7.0564 9.353 9.7515 6.7983 7.1968 8.2749 5.935 6.7241 10.0849 10.3826 9.6923 11.1672 11.8575 11.8826 11.1923 12.6672 13.3575 13.3826 12.6923 5.098 3.4487 14.1672 14.8575 3.7874 2.1381 15.3118 15.0849 14.238 -2.8402 0.82 0.877 -2.8551 0.011 0.511 -0.8551 0.011 -1.3551 -1.3551 0.011 -2.3551 -2.3551 0.011 -0.7981 -0.489 0.877 0.877 -1.0768 1.743 1.743 2.609 -2.0713 -0.6701 2.609 -2.6591 -1.2579 -2.2524 3.4751 0.223 0.6215 -1.4627 -0.7725 -0.7725 -1.4627 0.5634 -2.9377 -2.2474 -2.2474 -2.9377 -3.4751 -1.3644 -1.1081 -0.526 1.4876 1.089 0.2664 0.6649 2.3536 1.9551 1.1324 1.531 3.2196 2.8211 -2.3235 -0.0535 1.9985 2.397 -3.2757 -1.0057 3.1651 4.012 3.7851 3 8 8 8 8 8 8 11 19 19 23 24 26 27 8 23 24 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B30000400000000000000000000000001000000003C4000000000000000010000001E02140000000E1EE19826320082D00000A803217210000200002005000888813802980820B2819310842000249600888807BED8E28F04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]-N-heptyl-piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]-N-heptyl-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-<I>N</I>-heptylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(4-chlorophenyl)-2-isoxazolin-5-yl]methyl]-N-heptyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H34ClN3O2/c1-2-3-4-5-6-13-26-22(28)23(11-14-25-15-12-23)17-20-16-21(27-29-20)18-7-9-19(24)10-8-18/h7-10,20,25H,2-6,11-17H2,1H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OYNKLJWZPHDEGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.2339550 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H34ClN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCNC(=O)C1(CCNCC1)CC2CC(=NO2)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCNC(=O)C1(CCNCC1)CC2CC(=NO2)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.2339550 29 1 0 1 0 0 0 0 1 -1