2474 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 8 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 10 4 6 9 10 13 37 5 10 22 7 23 24 8 25 26 8 27 28 29 30 11 31 32 12 33 34 14 35 36 15 16 38 39 40 17 19 18 20 21 41 21 42 43 44 45 46 47 48 49 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 2 1 2 1 1 1 1 1 1 1 1 1 1 4 2 5 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 49 5.4641 5.4641 3.732 4.5981 3.732 5.4641 3.732 4.5981 6.3301 4.5981 7.1962 8.0622 3.732 8.9282 2.866 4.5981 2.866 4.5981 2 5.4641 3.732 5.135 3.1215 3.52 6.0747 5.6762 3.52 3.1215 4.9966 4.1996 5.9316 6.7287 7.5947 6.7976 7.6636 8.4607 3.1951 9.2382 9.4651 8.6182 2.3291 5.135 2.31 1.4631 1.69 5.7741 6.001 5.1541 3.732 -0.25 1.75 -0.25 1.25 1.75 2.75 2.75 3.25 1.25 0.25 1.75 1.25 -1.25 1.75 -1.75 -1.75 -2.75 -2.75 -1.25 -1.25 -3.25 0.94 1.8577 1.1674 2.6423 3.3326 3.3326 2.6423 3.725 3.725 0.7751 0.7751 2.225 2.225 0.7751 0.7751 0.06 1.2131 2.06 2.2869 -3.06 -3.06 -0.7131 -0.94 -1.7869 -1.7869 -0.94 -0.7131 -3.87 3 8 8 8 8 8 8 4 13 13 15 16 17 18 10 15 16 17 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C4000000000000000010000001E00100000000C28C1980432C083C00000880225525000820000210000088801884488086032C091B1942008609400C8C8071888400E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-<I>N</I>-(2,6-dimethylphenyl)piperidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-N-(2,6-dimethylphenyl)pipecolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LEBVLXFERQHONN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.220163521 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H28N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.220163521 21 1 0 1 0 0 0 0 1 -1