71462969 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 64 65 66 67 17 8 8 8 7 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 17 18 18 18 19 19 19 22 22 23 23 23 24 24 24 25 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 25 14 20 21 9 14 17 13 16 45 15 20 22 21 23 52 15 18 19 11 13 14 33 12 34 35 16 21 36 37 38 39 40 41 42 20 43 44 46 47 48 49 50 51 25 26 24 53 54 27 55 56 28 29 57 30 31 58 32 59 32 60 61 62 63 64 65 66 67 1 2 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 11 14 13 33 2 1 12 11 16 21 36 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 57 58 59 60 61 62 63 64 65 66 67 5.5981 3 5.5981 4.732 3.866 6.4641 3.866 6.4641 3 4.732 4.732 5.5981 5.5981 3.866 3 6.4641 4.732 2 2.5 4.732 5.5981 3.866 6.4641 7.3301 4.732 3 7.3301 4.732 3 8.1962 6.4641 3.866 4.732 4.1215 4.52 6.135 5.9966 5.1996 2.788 2.3894 6.6762 7.0747 4.9441 5.3426 7.001 2 1.38 2 1.9631 2.19 3.0369 7.001 5.8535 6.252 7.9407 7.5422 2.4631 7.3301 5.269 2.4631 7.8862 8.7331 8.5062 6.1541 5.9272 6.7741 3.866 4.25 -0.25 3.25 -3.25 1.25 -0.25 3.25 -3.25 1.75 -0.25 -1.25 -1.75 0.25 0.25 2.75 -1.25 1.75 1.75 0.884 2.75 -2.75 4.25 -4.25 -4.75 4.75 4.75 -5.75 5.75 5.75 -6.25 -6.25 6.25 0.37 -1.1423 -1.8326 -2.06 0.7249 0.7249 3.3326 2.6423 -1.8326 -1.1423 1.1674 1.8577 0.06 2.37 1.75 1.13 1.194 0.347 0.574 -2.94 -4.1423 -4.8326 -4.8577 -4.1674 4.44 -6.37 6.06 6.06 -6.7869 -6.56 -5.7131 -5.7131 -6.56 -6.7869 6.87 5 5 8 8 8 8 8 8 10 12 22 22 25 26 28 29 14 21 25 26 28 29 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 699 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000400000000000000000000000000000000003C5880000000000000010000001E02100000000D8AC1902432C083C0000088002552500082000021070008888188668808603AC1D3B1D42008609600C8C8071803000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazine-1-carbonyl]-N-isopentyl-piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-oxomethyl]-N-(3-methylbutyl)-3-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>,5<I>R</I>)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carbonyl]-<I>N</I>-(3-methylbutyl)piperidine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carbonyl]-N-(3-methylbutyl)piperidine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]carbonyl-N-(3-methylbutyl)piperidine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazine-1-carbonyl]-N-isoamyl-nipecotamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H35ClN4O3/c1-16(2)9-10-27-22(31)17-11-18(13-26-12-17)23(32)29-14-21(30)28(15-24(29,3)4)20-8-6-5-7-19(20)25/h5-8,16-18,26H,9-15H2,1-4H3,(H,27,31)/t17-,18+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NLJHWBFWYCTFNJ-ZWKOTPCHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.2397687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H35ClN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCNC(=O)C1CC(CNC1)C(=O)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)C(=O)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.2397687 32 2 2 0 0 0 0 0 1 -1