52809524 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 22 12 13 9 11 13 12 14 36 16 20 47 8 9 12 27 10 28 29 30 31 11 32 33 34 35 16 15 37 38 17 39 40 41 42 18 43 44 19 45 46 21 48 49 22 23 50 51 52 24 25 53 26 54 26 55 56 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 7 8 9 12 27 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 45 46 47 48 49 50 51 52 53 54 55 56 7.1962 3.732 5.4641 6.3301 4.5981 7.1962 5.4641 6.3301 5.4641 7.1962 7.1962 4.5981 6.3301 3.732 3.732 7.1962 2.866 2.866 2 8.0622 2 8.0622 8.9282 8.9282 9.7942 9.7942 5.4641 6.7287 5.9316 4.8535 5.252 7.8067 7.4082 7.4082 7.8067 5.135 3.1215 3.52 4.3426 3.9441 7.8067 7.4082 2.2554 2.654 3.4766 3.0781 6.6592 1.3894 1.788 2.62 2 1.38 8.9282 8.9282 10.3312 10.3312 -6 0 -3 -1.5 1.5 -4 0 0.5 -1 0 -1 0.5 -2.5 2 3 -3 3.5 4.5 5 -4.5 6 -5.5 -4 -6 -4.5 -5.5 0.62 0.9749 0.9749 -0.8923 -1.5826 -0.1077 0.5826 -1.5826 -0.8923 1.81 2.1077 1.4174 2.8923 3.5826 -3.1077 -2.4174 3.6077 2.9174 4.3923 5.0826 -4.31 5.1077 4.4174 6 6.62 6 -3.38 -6.62 -4.19 -5.81 5 8 8 8 8 8 8 7 20 20 22 23 24 25 12 22 23 24 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 447 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000400000000000000000000000000000000003C4000000000000000010000001E02100000000D0AC1902432C083C0000088002552500082000021070008888188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-1-[2-(2-chloroanilino)acetyl]-N-hexyl-piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-1-[2-(2-chloroanilino)-1-oxoethyl]-N-hexyl-3-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>)-1-[2-(2-chloroanilino)acetyl]-<I>N</I>-hexylpiperidine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-1-[2-(2-chloroanilino)acetyl]-N-hexylpiperidine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-1-[2-[(2-chlorophenyl)amino]ethanoyl]-N-hexyl-piperidine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-1-[2-(2-chloroanilino)acetyl]-N-hexyl-nipecotamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H30ClN3O2/c1-2-3-4-7-12-22-20(26)16-9-8-13-24(15-16)19(25)14-23-18-11-6-5-10-17(18)21/h5-6,10-11,16,23H,2-4,7-9,12-15H2,1H3,(H,22,26)/t16-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YDZALEJJYNAMEX-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.2026549 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H30ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCNC(=O)C1CCCN(C1)C(=O)CNC2=CC=CC=C2Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCNC(=O)[C@H]1CCCN(C1)C(=O)CNC2=CC=CC=C2Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 61.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.2026549 26 1 1 0 0 0 0 0 1 -1