8321746 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 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 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 4 1 1 2 3 4 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 13 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 21 14 15 8 10 13 26 14 16 17 18 19 20 15 46 47 9 27 28 11 15 29 12 30 31 12 32 33 34 35 14 36 37 18 38 39 19 40 41 42 43 44 45 21 22 23 24 48 25 49 25 50 51 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 2 2 1 1 1 1 2 1 1 9 8 11 15 29 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 2 6.5 2.9019 5.5 5 4 3.768 4.634 4.634 6.366 5.5 6.366 5 5.5 3.768 5.5 4 5 3.5 3.5 2.5 4 2 3.5 2.5 5.81 4.0234 4.4219 4.634 6.5781 6.9766 5.8985 5.1015 6.9766 6.5781 4.525 4.525 5.975 5.975 4.1077 3.4174 4.8923 5.5826 3.025 3.025 3.231 4.3049 4.62 1.38 3.81 2.19 -2.521 0.0771 3.3091 1.8091 -0.789 -2.521 4.8091 2.3091 3.3091 2.3091 3.8091 3.3091 0.9431 0.0771 3.8091 -1.655 -0.789 -2.521 -1.655 -3.387 -3.387 -4.2531 -4.2531 -5.1191 -5.1191 1.2722 2.4168 1.7265 3.9291 1.7265 2.4168 4.284 4.284 3.2014 3.8917 1.3416 0.5445 -2.0535 -1.2565 -0.1784 -0.5769 -3.1316 -2.7331 -1.2565 -2.0535 5.1191 5.1191 -4.2531 -4.2531 -5.656 -5.656 6 8 8 8 8 8 8 9 20 20 21 22 23 24 15 21 22 23 24 25 25 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 482 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 00000371E07BB0000400000000000000000000000000000000003C5880000000000000010000001E02100000000D0AC1902430C083C0000088002552500082000021070008888188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]piperidin-1-ium-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-1-[2-[4-(2-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-3-piperidin-1-iumcarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>R</I>)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-1-[2-[4-(2-chlorophenyl)piperazino]-2-keto-ethyl]piperidin-1-ium-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H25ClN4O2/c19-15-5-1-2-6-16(15)22-8-10-23(11-9-22)17(24)13-21-7-3-4-14(12-21)18(20)25/h1-2,5-6,14H,3-4,7-13H2,(H2,20,25)/p+1/t14-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZWXRLOMADDFRAL-CQSZACIVSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.1744288 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H26ClN4O2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC(C[NH+](C1)CC(=O)N2CCN(CC2)C3=CC=CC=C3Cl)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C[C@H](C[NH+](C1)CC(=O)N2CCN(CC2)C3=CC=CC=C3Cl)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.1744288 25 1 1 0 0 0 0 0 1 -1