70731394 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 17 8 8 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 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 12 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 21 21 22 23 23 24 24 25 25 26 22 17 20 7 17 40 14 15 18 19 20 21 8 9 27 10 28 29 11 30 31 12 32 33 13 34 35 13 36 37 38 39 16 41 42 19 43 44 17 45 46 20 47 48 49 50 22 23 24 25 51 26 52 26 53 54 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 1 2 2 1 1 1 1 2 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 11.1906 5.1906 10.1906 5.1906 8.1906 10.1906 4.1906 3.7568 3.7568 2.7818 2.7818 2 2 7.1906 8.6906 6.6906 5.6906 8.6906 9.6906 9.6906 11.1906 11.6906 11.6906 12.6906 12.6906 13.1906 4.5205 3.7568 4.3612 4.3612 3.7568 2.2971 3.0508 3.0508 2.2971 1.3955 1.731 1.731 1.3955 5.5006 6.608 7.2983 8.7983 8.108 7.2732 6.583 8.108 8.7983 10.2733 9.583 11.3806 13.0006 13.0006 13.8106 1.1703 -0.5617 -2.2938 1.1703 -0.5617 -0.5617 1.1703 0.2693 2.0713 0.0468 2.2938 0.6703 1.6703 -0.5617 0.3043 0.3043 0.3043 -1.4278 0.3043 -1.4278 -0.5617 0.3043 -1.4278 0.3043 -1.4278 -0.5617 0.6453 -0.3507 0.1314 2.2092 2.6913 -0.3397 -0.5118 2.8524 2.6804 0.8083 0.1117 2.2289 1.5323 1.7072 -0.7738 -1.1723 0.9149 0.5163 0.5163 0.9149 -1.6398 -2.0384 0.5163 0.9149 -1.9647 0.8412 -1.9647 -0.5617 8 8 8 8 8 8 21 21 22 23 24 25 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000400000000000000000000000000000000003C4000000600000000010000001E0210000000082AC1902430C083C0000088002552500082000021070008888188668808602AC1D3B1D42008609600C8C8071080000000000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2-chlorophenyl)-3-oxo-piperazin-1-yl]-N-cycloheptyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2-chlorophenyl)-3-oxo-1-piperazinyl]-N-cycloheptylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-<I>N</I>-cycloheptylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-N-cycloheptylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2-chlorophenyl)-3-oxidanylidene-piperazin-1-yl]-N-cycloheptyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2-chlorophenyl)-3-keto-piperazino]-N-cycloheptyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H28ClN3O2/c21-17-9-5-6-10-18(17)24-14-13-23(15-20(24)26)12-11-19(25)22-16-7-3-1-2-4-8-16/h5-6,9-10,16H,1-4,7-8,11-15H2,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BEZIQHARVCXFTL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.1870048 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H28ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCC(CC1)NC(=O)CCN2CCN(C(=O)C2)C3=CC=CC=C3Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCC(CC1)NC(=O)CCN2CCN(C(=O)C2)C3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.1870048 26 0 0 0 0 0 0 0 1 -1