9372276 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 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 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 5 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 21 22 22 22 23 23 24 25 25 26 26 27 27 28 24 15 20 21 10 11 18 29 12 13 15 16 19 21 20 23 52 14 15 16 30 12 31 32 13 33 34 35 36 37 38 17 39 40 41 42 19 43 44 20 45 46 47 48 22 49 50 51 24 25 26 27 53 28 54 28 55 56 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 2 2 1 1 1 1 2 1 1 9 14 15 16 30 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 2 2.634 4.5 4.366 3.5 3.5 5.232 3 4.366 2.634 4.366 2.634 4.366 5.232 3.5 4.366 6.0981 3 6.0981 3.5 5.232 6.0981 3.5 3 4.5 3.5 5 4.5 3.81 4.366 2.0234 2.4219 4.5781 4.9766 2.4219 2.0234 4.9766 4.5781 4.8335 5.6306 4.154 3.7554 6.3101 6.7087 2.525 2.525 6.7087 6.3101 6.4081 6.635 5.7881 2.38 4.81 3.19 5.62 4.81 -4.982 2.8481 -2.384 5.8481 -0.6519 1.3481 4.3481 -3.25 2.8481 -0.1519 -0.1519 0.8481 0.8481 2.3481 2.3481 3.8481 2.8481 -1.518 3.8481 -2.384 5.3481 5.8481 -4.116 -4.982 -4.116 -5.8481 -4.982 -5.8481 -1.1889 2.2281 -0.0443 -0.7345 -0.7345 -0.0443 1.4307 0.7404 0.7404 1.4307 1.8731 1.8731 4.4307 3.7404 2.2655 2.9557 -1.1194 -1.9165 3.7404 4.4307 5.3111 6.1581 6.385 -3.25 -3.5791 -6.385 -4.982 -6.385 5 8 8 8 8 8 8 9 23 23 24 25 26 27 15 24 25 26 27 28 28 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 580 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000400000000000000000000000000000000003C5880000000000000010000001E02100000000D0AC1902432C083C0000088002552500082000021070008888188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(3R)-1-acetylpiperidine-3-carbonyl]piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[[(3R)-1-acetyl-3-piperidinyl]-oxomethyl]-1-piperazin-1-iumyl]-N-(2-chlorophenyl)acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(3<I>R</I>)-1-acetylpiperidine-3-carbonyl]piperazin-1-ium-1-yl]-<I>N</I>-(2-chlorophenyl)acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(3R)-1-acetylpiperidine-3-carbonyl]piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chlorophenyl)-2-[4-[(3R)-1-ethanoylpiperidin-3-yl]carbonylpiperazin-1-ium-1-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(3R)-1-acetylnipecotoyl]piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H27ClN4O3/c1-15(26)25-8-4-5-16(13-25)20(28)24-11-9-23(10-12-24)14-19(27)22-18-7-3-2-6-17(18)21/h2-3,6-7,16H,4-5,8-14H2,1H3,(H,22,27)/p+1/t16-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LQVJEJAQBIJNDA-MRXNPFEDSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.1849935 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H28ClN4O3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N1CCCC(C1)C(=O)N2CC[NH+](CC2)CC(=O)NC3=CC=CC=C3Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N1CCC[C@H](C1)C(=O)N2CC[NH+](CC2)CC(=O)NC3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.1849935 28 1 1 0 0 0 0 0 1 -1