56851423 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 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 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 23 24 24 25 25 26 26 27 22 23 28 6 9 10 23 27 28 50 51 7 11 29 8 30 31 9 32 33 34 35 12 36 37 13 14 15 16 17 38 18 39 20 40 21 41 19 42 19 43 44 22 45 22 46 24 25 47 26 48 27 28 49 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 6 3 7 11 29 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 8.6106 12.0747 4.2804 10.3426 12.9407 3.3669 2.6978 3.1978 4.1759 5.1464 3.159 6.0125 2.2079 3.9021 6.8785 6.0125 2 3.6942 2.7431 7.7445 6.8785 7.7445 9.4766 9.4766 10.3426 11.2086 11.2086 12.0747 2.768 2.2829 2.1962 2.6314 3.3893 4.2407 4.7959 5.545 4.7479 1.7472 4.4918 6.8785 5.4755 1.4103 4.155 2.6142 8.2815 6.8785 8.9396 10.3426 11.7456 13.4776 12.9407 -2.4206 0.5794 -0.9206 -2.4206 -0.9206 -0.5139 -1.257 -2.123 -1.9151 -0.4206 0.4643 -0.9206 0.7733 1.1334 -0.4206 -1.9206 1.7515 2.1116 2.4206 -0.9206 -2.4206 -1.9206 -1.9206 -0.9206 -0.4206 -0.9206 -1.9206 -0.4206 -0.3534 -0.7962 -1.6214 -2.3752 -2.7127 -2.5317 -1.9151 0.0544 0.0544 0.3585 0.9418 0.1994 -2.2306 1.943 2.5264 3.027 -0.6106 -3.0406 -0.6106 0.1994 -2.2306 -0.6106 -1.5406 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 11 11 12 12 13 14 15 16 17 18 20 21 23 24 25 26 23 27 11 13 14 15 16 17 18 20 21 19 19 22 22 24 25 26 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 500 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003C608000000000000001D000001E00100000000C2CC19A043C8693481400A8023177540082882035222008D8213E6CD80C26FAC4F59B8E39A8E4C011C8E9C798D5820E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[(2-phenyl-1-pyrrolidinyl)methyl]phenoxy]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[(2-phenylpyrrolidino)methyl]phenoxy]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H23N3O2/c24-23(27)19-10-13-22(25-15-19)28-20-11-8-17(9-12-20)16-26-14-4-7-21(26)18-5-2-1-3-6-18/h1-3,5-6,8-13,15,21H,4,7,14,16H2,(H2,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WZVUQWRQADDXOE-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 2021.05.07 373.17902698 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H23N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)CC2=CC=C(C=C2)OC3=NC=C(C=C3)C(=O)N)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)CC2=CC=C(C=C2)OC3=NC=C(C=C3)C(=O)N)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.17902698 28 1 0 1 0 0 0 0 1 -1