70679351 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 68 69 70 71 72 73 74 75 76 77 17 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 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 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 26 18 19 8 9 14 12 15 47 13 18 21 19 20 55 10 12 35 13 16 17 11 36 37 15 19 38 39 40 41 42 18 43 44 45 46 48 49 50 51 52 53 22 23 54 26 27 24 56 57 25 58 59 28 29 60 30 31 61 32 33 62 63 64 65 66 67 68 69 70 71 72 73 74 34 75 34 76 77 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 1 2 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 1 1 1 1 2 1 1 8 4 12 10 35 2 1 11 10 15 19 38 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 68 69 70 71 72 73 74 75 76 77 8.9282 8.9282 4.5981 7.1962 8.0622 7.1962 5.4641 7.1962 6.3301 6.3301 6.3301 8.0622 6.3301 8.0622 7.1962 5.3301 5.8301 8.0622 5.4641 4.5981 7.1962 4.5981 3.732 5.4641 2.866 8.0622 6.3301 5.4641 6.3301 2 2.866 8.0622 6.3301 7.1962 6.6592 6.1181 5.7196 5.7932 8.6728 8.2742 6.1181 5.7196 8.2742 8.6728 6.7976 7.5947 8.5991 5.3301 4.7101 5.3301 5.2932 5.5201 6.3671 4.5981 6.001 3.9875 4.386 4.1306 3.3335 5.4641 2.866 5.7932 4.8441 5.4641 6.0841 6.6401 6.8671 6.0201 2.31 1.4631 1.69 2.246 2.866 3.486 8.5991 5.7932 7.1962 4 3 -1.5 1 -1.5 3 -3 -0 1.5 -0.5 -1.5 -0.5 2.5 1.5 -2 1.5 0.634 2.5 -2 -3.5 4 -4.5 -3 -5 -3.5 4.5 4.5 -6 -4.5 -3 -4.5 5.5 5.5 6 0.31 0.0826 -0.6077 -1.19 -0.6077 0.0826 3.0826 2.3923 0.9174 1.6077 -2.475 -2.475 -1.81 2.12 1.5 0.88 0.944 0.097 0.324 -2.88 -3.31 -4.3923 -5.0826 -2.525 -2.525 -4.38 -2.88 4.19 -6 -6.62 -6 -5.0369 -4.19 -3.9631 -2.4631 -2.69 -3.5369 -4.5 -5.12 -4.5 5.81 5.81 6.62 5 5 8 8 8 8 8 8 8 11 21 21 26 27 32 33 4 19 26 27 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 688 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000400000000000000000000000000000000003C5880000000000000010000001E02100000000DAAC1902432C083C0000088002552500082000021070008888188668808603AC1D3B1D42008609600C8C8071C81400C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]-N-(1-isobutyl-3-methyl-butyl)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]-N-(2,6-dimethylheptan-4-yl)-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-oxopiperazin-1-yl]-<I>N</I>-(2,6-dimethylheptan-4-yl)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-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)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]-N-(2,6-dimethylheptan-4-yl)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-piperazino]-N-(1-isobutyl-3-methyl-butyl)nipecotamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H43ClN4O2/c1-18(2)11-21(12-19(3)4)30-26(34)20-13-22(15-29-14-20)32-16-25(33)31(17-27(32,5)6)24-10-8-7-9-23(24)28/h7-10,18-22,29H,11-17H2,1-6H3,(H,30,34)/t20-,22+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VVEBLTKFUFYNOR-RBBKRZOGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.3074543 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H43ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(CC(C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@H](CNC1)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 64.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.3074543 34 2 2 0 0 0 0 0 1 -1