69707868 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 12 14 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 15 6 7 8 10 11 42 13 14 15 13 17 9 28 29 10 30 31 11 32 33 12 34 35 36 37 38 39 13 40 41 18 43 44 16 17 19 20 21 22 23 45 24 46 25 47 26 48 24 49 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 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 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 4.666 7.2641 7.2641 5.5321 4.666 7.2641 8.1301 6.3981 6.3981 8.1301 6.3981 6.3981 5.5321 6.3981 4.666 3.8 3.8 7.2641 2.9061 2.9061 8.1301 7.2641 2 2 8.9962 8.1301 8.9962 7.4762 7.8747 8.3422 8.7407 5.7875 6.186 6.186 5.7875 8.7407 8.3422 6.186 5.7875 6.6101 7.0087 7.2641 5.9996 6.7966 2.9132 2.9132 8.1301 6.7272 1.4643 1.4643 9.5331 8.1301 9.5331 -4.06 1.44 3.44 -2.56 -1.06 0.44 1.94 1.94 -0.06 2.94 2.94 -1.06 -1.56 -3.06 -3.06 -2.56 -1.56 -2.56 -3.0947 -1.0253 -3.06 -1.56 -2.5808 -1.5392 -2.56 -1.06 -1.56 -0.1426 0.5477 1.3574 2.0477 2.0477 1.3574 0.5226 -0.1677 2.8323 3.5226 3.5226 2.8323 -1.6426 -0.9523 4.06 -3.535 -3.535 -3.7146 -0.4054 -3.68 -1.25 -2.8929 -1.2271 -2.87 -0.44 -1.25 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 15 16 16 17 18 18 19 20 21 22 23 25 26 13 15 13 17 16 17 19 20 21 22 23 24 25 26 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 522 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 00000371E07BA0000000000000000000000000000000000000003C6081000000000000814000001E00100000000C08C1980431C083C00000A802277274008200012402000988813864C808603A80DD9194218860960088C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-2-(3-piperazin-1-ylpropyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(phenylmethyl)-2-[3-(1-piperazinyl)propyl]-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-2-(3-piperazin-1-ylpropyl)quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-2-(3-piperazin-1-ylpropyl)quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(phenylmethyl)-2-(3-piperazin-1-ylpropyl)quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-2-(3-piperazinopropyl)quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N4O/c27-22-19-9-4-5-10-20(19)24-21(11-6-14-25-15-12-23-13-16-25)26(22)17-18-7-2-1-3-8-18/h1-5,7-10,23H,6,11-17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TVTOMGFCQVOYNQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 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 2021.05.07 C22H26N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1)CCCC2=NC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1)CCCC2=NC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 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