56094676 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 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 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 9 10 10 10 11 11 12 12 12 13 13 15 15 15 16 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 27 28 28 29 29 30 30 31 27 14 17 25 11 13 17 14 15 16 18 19 21 25 26 60 10 11 14 32 12 33 34 35 36 13 37 38 39 40 18 41 42 19 43 44 20 45 46 47 48 22 23 24 25 49 50 51 52 53 54 55 56 57 58 59 27 28 29 30 61 31 62 31 63 64 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 10 11 14 32 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 64 4.5981 4.5981 6.3301 3.732 7.1962 5.4641 5.4641 4.5981 6.3301 7.1962 6.3301 8.0622 8.0622 5.4641 4.5981 6.3301 7.1962 4.5981 6.3301 8.0622 5.4641 8.9282 7.5622 8.5622 4.5981 3.732 3.732 2.866 2.866 2 2 5.7932 7.5947 6.7976 5.7196 6.1181 8.6728 8.2742 8.2742 8.6728 3.9875 4.386 6.5422 6.9407 4.386 3.9875 6.9407 6.5422 6.0747 5.6762 8.6182 9.4651 9.2382 7.0252 7.2522 8.0991 9.0991 8.8722 8.0252 5.135 2.866 2.866 1.4631 1.4631 5.933 -2.067 -5.067 2.433 -3.567 -0.567 1.433 3.933 -2.067 -1.567 -3.067 -2.067 -3.067 -1.567 -0.067 -0.067 -4.567 0.933 0.933 -5.067 2.433 -5.567 -5.933 -4.201 2.933 4.433 5.433 3.933 5.933 4.433 5.433 -2.377 -1.092 -1.092 -2.9593 -3.6496 -2.1747 -1.4844 -3.6496 -2.9593 0.0407 -0.6496 -0.6496 0.0407 1.5156 0.8254 0.8254 1.5156 2.3253 3.0156 -6.1039 -5.877 -5.03 -5.623 -6.47 -6.243 -4.511 -3.664 -3.891 4.243 3.313 6.553 4.123 5.743 3 8 8 8 8 8 8 9 26 26 27 28 29 30 14 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 658 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000400000000000000000000000000000000003C5880000000000000010000001E02100000000F0AC1902432C083C0000088002552500082000021070008880188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chlorophenyl)-2-[4-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperazin-1-yl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chlorophenyl)-2-[4-[[1-(2,2-dimethyl-1-oxopropyl)-3-piperidinyl]-oxomethyl]-1-piperazinyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2-chlorophenyl)-2-[4-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperazin-1-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chlorophenyl)-2-[4-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperazin-1-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chlorophenyl)-2-[4-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]carbonylpiperazin-1-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chlorophenyl)-2-[4-(1-pivaloylnipecotoyl)piperazino]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H33ClN4O3/c1-23(2,3)22(31)28-10-6-7-17(15-28)21(30)27-13-11-26(12-14-27)16-20(29)25-19-9-5-4-8-18(19)24/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H,25,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KMKNBKYYXYHMJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.2241186 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H33ClN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C(=O)N1CCCC(C1)C(=O)N2CCN(CC2)CC(=O)NC3=CC=CC=C3Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C(=O)N1CCCC(C1)C(=O)N2CCN(CC2)CC(=O)NC3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 73 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.2241186 31 1 0 1 0 0 0 0 1 -1