56395463 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 66 67 68 8 8 7 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 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 25 26 27 27 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 23 28 8 9 12 10 11 13 15 23 51 25 26 27 28 61 10 36 37 11 38 39 40 41 42 43 14 44 45 15 16 17 46 47 18 19 48 21 22 20 49 20 50 52 25 53 26 54 24 27 55 56 57 58 59 60 29 30 62 63 31 32 33 64 34 65 35 66 35 67 68 2 2 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 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 66 67 68 8.9282 5.4641 11.5263 11.5263 9.7942 12.3923 6.3301 10.6603 12.3923 10.6603 12.3923 11.5263 11.5263 12.3923 10.6603 12.3923 12.3923 10.6603 12.3923 11.5263 13.2583 11.5263 8.9282 8.0622 13.2583 11.5263 7.1962 5.4641 4.5981 3.732 2.866 3.732 2 2.866 2 10.4482 10.0497 13.0029 12.6044 10.0497 10.4482 12.6044 13.0029 11.3142 10.9157 12.6044 13.0029 12.9292 10.1233 12.9292 9.7942 11.5263 13.7953 10.9893 8.4607 7.6636 13.7953 10.9893 6.7976 7.5947 6.3301 4.9966 4.1996 2.866 4.269 1.4631 2.866 1.4631 -4.25 -4.25 0.25 -1.75 -2.75 4.75 -2.75 -0.25 -0.25 -1.25 -1.25 1.25 -2.75 1.75 -3.25 -3.25 2.75 -4.25 -4.25 -4.75 3.25 3.25 -3.25 -2.75 4.25 4.25 -3.25 -3.25 -2.75 -3.25 -2.75 -4.25 -3.25 -4.75 -4.25 0.3326 -0.3577 -0.3577 0.3326 -1.1423 -1.8326 -1.8326 -1.1423 1.8326 1.1423 1.1674 1.8577 -2.94 -4.56 -4.56 -2.13 -5.37 2.94 2.94 -2.275 -2.275 4.56 4.56 -3.725 -3.725 -2.13 -2.275 -2.275 -2.13 -4.56 -2.94 -5.37 -4.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 13 13 15 16 17 17 18 19 21 22 30 30 31 32 33 34 25 26 15 16 18 19 21 22 20 20 25 26 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 639 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C788100000000000001D000001E00100000000C08C19A043CC093C81000A8023577540082802031022008D8A138749808607AC0D591942008609600C8C8071888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(2-phenylacetyl)amino]-N-[2-[4-[2-(4-pyridyl)ethyl]piperazin-1-yl]phenyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1-oxo-2-phenylethyl)amino]-N-[2-[4-(2-pyridin-4-ylethyl)-1-piperazinyl]phenyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(2-phenylacetyl)amino]-<I>N</I>-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(2-phenylacetyl)amino]-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-phenylethanoylamino)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(2-phenylacetyl)amino]-N-[2-[4-[2-(4-pyridyl)ethyl]piperazino]phenyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H33N5O2/c34-27(12-16-30-28(35)22-24-6-2-1-3-7-24)31-25-8-4-5-9-26(25)33-20-18-32(19-21-33)17-13-23-10-14-29-15-11-23/h1-11,14-15H,12-13,16-22H2,(H,30,35)(H,31,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FULNXLDWRCUINC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.26342531 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H33N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCC2=CC=NC=C2)C3=CC=CC=C3NC(=O)CCNC(=O)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCC2=CC=NC=C2)C3=CC=CC=C3NC(=O)CCNC(=O)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.26342531 35 0 0 0 0 0 0 0 1 -1