5684 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 65 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 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 31 31 31 13 22 31 14 15 16 13 17 21 18 19 20 21 29 8 9 13 32 10 33 34 11 35 36 12 37 38 12 39 40 41 42 17 43 44 18 45 46 19 47 48 49 50 51 52 53 54 22 23 24 25 26 55 27 56 28 57 28 58 30 59 60 30 61 62 63 64 65 2 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 57 58 59 60 61 62 63 64 65 6.3301 7.1962 5.4641 4.5981 5.4641 2.866 5.4641 6.3301 4.5981 6.3301 4.5981 5.4641 5.4641 5.4641 6.3301 4.5981 4.5981 6.3301 4.5981 5.4641 3.732 6.3301 4.5981 3.732 6.3301 4.5981 2.866 5.4641 2 2 8.0622 6.001 6.5422 6.9407 3.9875 4.386 6.9407 6.5422 4.386 3.9875 5.8626 5.0656 6.0747 5.6762 6.9407 6.5422 4.386 3.9875 3.9875 4.386 6.5422 6.9407 3.9875 4.386 4.0611 4.269 6.8671 4.0611 2.866 5.4641 1.4631 1.4631 7.7522 8.5991 8.3722 2 -3.5 -0.5 2 -2.5 2 3.5 4 4 5 5 5.5 2.5 0.5 -1 -1 1 -2 -2 -3.5 2.5 -4 -4 3.5 -5 -5 4 -5.5 2.5 3.5 -4 3.19 3.4174 4.1077 4.1077 3.4174 4.8923 5.5826 5.5826 4.8923 5.975 5.975 0.3923 1.0826 -1.1077 -0.4174 -0.4174 -1.1077 1.1077 0.4174 -2.5826 -1.8923 -1.8923 -2.5826 -3.69 3.81 -5.31 -5.31 4.62 -6.12 2.19 3.81 -4.5369 -4.31 -3.4631 8 8 8 8 8 8 8 8 8 8 8 8 6 6 20 20 21 22 23 24 25 26 27 29 21 29 22 23 24 25 26 27 28 28 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 546 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C788100000000000001C000001E00000000000D0CC192063FF693081400A8003777740082882931222009D8213F6C988E66F2C4B99B9530286CC713D8E82798C8008E00000000000010000000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(2-pyridyl)cyclohexanecarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-(2-pyridinyl)cyclohexanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-<I>N</I>-pyridin-2-ylcyclohexanecarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-yl-cyclohexanecarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(2-methoxyphenyl)piperazino]ethyl]-N-(2-pyridyl)cyclohexanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SBPRIAGPYFYCRT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.26817634 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H34N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.26817634 31 0 0 0 0 0 0 0 1 -1