45230377 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 69 70 71 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 25 27 28 28 29 30 31 31 31 32 32 33 34 34 35 35 36 36 37 15 18 27 30 12 13 15 9 17 18 26 32 63 26 33 9 10 11 38 14 39 12 40 41 13 42 43 44 45 46 47 16 48 49 19 20 21 50 51 52 23 22 53 54 24 55 25 56 26 57 58 27 28 29 59 29 60 31 30 61 62 64 65 66 67 33 34 35 36 68 37 69 37 70 71 2 2 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 5 8 14 39 3 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 69 70 71 8.2619 10.7619 13.8007 8.2619 10.7619 4.6783 4.6783 9.2619 9.7619 9.7619 8.2619 9.2619 7.7619 9.2619 7.7619 9.7619 11.2619 11.2619 6.7619 10.7619 9.2619 6.2619 12.2619 11.2619 9.7619 5.2619 12.8497 12.8497 10.7619 13.8007 12.5406 3.732 3.732 2.866 2.866 2 2 8.9519 10.0719 10.2368 10.2368 7.6793 8.3695 9.8445 9.1542 7.2869 7.2869 8.7869 8.7869 10.7249 11.5719 11.7988 6.1793 6.8695 11.0719 8.6419 6.8445 6.1542 11.8819 9.4519 12.6581 11.0719 4.8709 14.3023 13.1303 12.3491 11.951 2.866 2.866 1.4631 1.4631 3.2001 0.602 0.236 1.468 -1.13 4.0048 2.3954 -0.264 -1.13 0.602 -0.264 1.468 0.602 -1.9961 2.3341 -2.8621 -1.9961 -0.264 2.3341 -2.8621 -3.7281 3.2001 -0.264 -3.7281 -4.5941 3.2001 0.545 -1.073 -4.5941 -0.764 1.4961 3.7001 2.7001 4.2001 2.2001 3.7001 2.7001 -0.801 -0.5931 0.2035 1.0005 -0.4761 -0.8746 1.6801 2.0786 1.0005 0.2035 -1.5975 -2.3946 -2.3061 -2.533 -1.6861 2.122 1.7235 -2.3252 -3.7281 3.4121 3.8107 -3.7281 -5.1311 -1.6627 -5.1311 4.5941 -1.1284 1.6876 2.0857 1.3045 4.8201 1.5801 4.0101 2.3901 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 7 9 16 16 20 21 23 23 24 25 28 32 32 33 34 35 36 27 30 26 32 26 33 14 20 21 24 25 27 28 29 29 30 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 764 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001624000003C608000000000005801FC00001E00100000000D2CE19F0633D4B7C99440A803AF72F40082882DA532A00999213E7CD88C6EBECCBD9B963968EEF613C8E9A7BF80C00E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-piperidyl]-2-phenyl-ethyl]-N,2-dimethyl-furan-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[1-[3-(1H-benzimidazol-2-yl)-1-oxopropyl]-4-piperidinyl]-2-phenylethyl]-N,2-dimethyl-3-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-[1-[3-(1<I>H</I>-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-2-phenylethyl]-<I>N</I>,2-dimethylfuran-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-2-phenyl-ethyl]-N,2-dimethyl-furan-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-piperidyl]-2-phenyl-ethyl]-N,2-dimethyl-3-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H34N4O3/c1-21-24(16-19-37-21)30(36)33(2)27(20-22-8-4-3-5-9-22)23-14-17-34(18-15-23)29(35)13-12-28-31-25-10-6-7-11-26(25)32-28/h3-11,16,19,23,27H,12-15,17-18,20H2,1-2H3,(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FRVMJSFPTDNQHL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.26309096 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H34N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CO1)C(=O)N(C)C(CC2=CC=CC=C2)C3CCN(CC3)C(=O)CCC4=NC5=CC=CC=C5N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CO1)C(=O)N(C)C(CC2=CC=CC=C2)C3CCN(CC3)C(=O)CCC4=NC5=CC=CC=C5N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.26309096 37 1 0 1 0 0 0 0 1 -1