40724756 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 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 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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 19 21 21 22 22 24 24 25 25 26 26 27 23 6 7 11 13 16 19 20 21 49 20 23 8 28 29 9 30 31 10 32 33 10 34 35 36 37 12 14 13 15 38 39 17 40 18 41 20 42 43 18 44 45 46 47 48 22 24 23 25 26 50 27 51 27 52 53 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 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 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 4.666 9.8622 7.2641 4.666 5.5321 10.7282 8.9962 10.7282 8.9962 9.8622 9.8622 8.9962 8.1301 10.7282 8.9962 6.3981 10.7282 9.8622 7.2641 5.5321 3.8 3.8 4.666 2.9061 2.9061 2 2 11.3388 10.9403 8.7841 8.3856 10.9403 11.3388 8.3856 8.7841 9.4637 10.2607 7.7316 8.5287 11.2651 8.4592 5.9996 6.7966 11.2651 9.8622 7.8841 7.2641 6.6441 4.666 2.9132 2.9132 1.4643 1.4643 3 -1 0.5 -0 1.5 -1.5 -1.5 -2.5 -2.5 -3 0 0.5 0 0.5 1.5 0 1.5 2 1.5 0.5 0.5 1.5 2 -0.0347 2.0347 0.4792 1.5208 -1.6077 -0.9174 -0.9174 -1.6077 -3.0826 -2.3923 -2.3923 -3.0826 -3.475 -3.475 -0.4749 -0.4749 0.19 1.81 -0.4749 -0.4749 1.81 2.62 1.5 2.12 1.5 -0.62 -0.6546 2.6546 0.1671 1.8329 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 11 11 12 14 15 17 21 21 22 22 24 25 26 20 21 20 23 12 14 15 17 18 18 22 24 23 25 26 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 542 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA0000000000000000000000000000000000000003C6081000000000000814000001E00100000000C08C1980433C083C00000A802277274008200012502000988011864C808603AC0DD91942188609000C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[methyl-[[2-(1-piperidyl)phenyl]methyl]amino]methyl]-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[methyl-[[2-(1-piperidinyl)phenyl]methyl]amino]methyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[methyl-(2-piperidinobenzyl)amino]methyl]-1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H26N4O/c1-25(16-21-23-19-11-5-4-10-18(19)22(27)24-21)15-17-9-3-6-12-20(17)26-13-7-2-8-14-26/h3-6,9-12H,2,7-8,13-16H2,1H3,(H,23,24,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CRKDWQOVHIWBGK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.21066147 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H26N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1=CC=CC=C1N2CCCCC2)CC3=NC(=O)C4=CC=CC=C4N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1=CC=CC=C1N2CCCCC2)CC3=NC(=O)C4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.21066147 27 0 0 0 0 0 0 0 1 -1