9372277 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 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 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 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 21 23 23 24 25 25 26 26 27 27 28 24 13 20 22 13 15 16 11 14 20 17 18 19 22 23 51 10 11 13 29 12 30 31 32 33 14 34 35 36 37 17 38 39 18 40 41 42 43 44 45 22 46 47 21 48 49 50 24 25 26 27 52 28 53 28 54 55 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 2 2 1 1 1 1 2 1 1 9 10 13 11 29 2 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 4.5981 4.5981 6.3301 3.732 5.4641 7.1962 5.4641 4.5981 6.3301 7.1962 6.3301 8.0622 5.4641 8.0622 4.5981 6.3301 4.5981 6.3301 5.4641 7.1962 8.0622 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 7.7522 8.5991 8.3722 5.135 2.866 2.866 1.4631 1.4631 5.5 -2.5 -5.5 2 -1 -4 1 3.5 -2.5 -2 -3.5 -2.5 -2 -3.5 -0.5 -0.5 0.5 0.5 2 -5 -5.5 2.5 4 5 3.5 5.5 4 5 -2.81 -1.525 -1.525 -3.3923 -4.0826 -2.6077 -1.9174 -4.0826 -3.3923 -0.3923 -1.0826 -1.0826 -0.3923 1.0826 0.3923 0.3923 1.0826 1.8923 2.5826 -6.0369 -5.81 -4.9631 3.81 2.88 6.12 3.69 5.31 6 8 8 8 8 8 8 9 23 23 24 25 26 27 13 24 25 26 27 28 28 0 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 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000400000000000000000000000000000000003C5880000000000000010000001E02100000000D0AC1902432C083C0000088002552500082000021070008880188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(3R)-1-acetylpiperidine-3-carbonyl]piperazin-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-piperazinyl]-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-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-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-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(3R)-1-acetylnipecotoyl]piperazino]-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)/t16-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LQVJEJAQBIJNDA-MRXNPFEDSA-N 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 2021.05.07 406.1771684 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H27ClN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=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(=O)N1CCC[C@H](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 2021.05.07 406.1771684 28 1 1 0 0 0 0 0 1 -1