719995 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 12 5 6 10 11 12 15 11 13 7 25 26 8 27 28 9 29 30 9 31 32 33 34 11 35 36 14 14 17 16 18 19 20 37 21 38 22 39 23 40 21 41 42 24 43 24 44 45 2 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 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 4.666 6.3981 5.5321 4.666 7.2641 5.5321 7.2641 5.5321 6.3981 6.3981 5.5321 4.666 3.8 3.8 6.3981 2.9061 2.9061 7.2641 6.3981 2 2 8.1301 7.2641 8.1301 7.4762 7.8747 4.9215 5.32 7.8747 7.4762 5.32 4.9215 6.7966 5.9996 6.6101 7.0087 2.9132 2.9132 7.2641 5.8612 1.4643 1.4643 8.6671 7.2641 8.6671 -2.75 1.25 -1.25 0.25 1.75 1.75 2.75 2.75 3.25 0.25 -0.25 -1.75 -0.25 -1.25 -1.75 -1.7847 0.2847 -1.25 -2.75 -1.2708 -0.2292 -1.75 -3.25 -2.75 1.1674 1.8577 1.8577 1.1674 2.6423 3.3326 3.3326 2.6423 3.725 3.725 -0.3326 0.3577 -2.4046 0.9046 -0.63 -3.06 -1.5829 0.0829 -1.44 -3.87 -3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 12 13 13 14 15 15 16 17 18 19 20 22 23 11 12 11 13 14 14 17 16 18 19 20 21 22 23 21 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 477 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C6081000000000000814000001E00000000000C08C1980431C083000000A802277274008200012502000988011864C808603AC0DD91942188608400C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-2-(1-piperidylmethyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-2-(1-piperidinylmethyl)-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-2-(piperidin-1-ylmethyl)quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-2-(piperidin-1-ylmethyl)quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-2-(piperidin-1-ylmethyl)quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-2-(piperidinomethyl)quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21N3O/c24-20-17-11-5-6-12-18(17)21-19(15-22-13-7-2-8-14-22)23(20)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VVZDEMVHYLZACV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.168462302 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H21N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)CC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)CC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.168462302 24 0 0 0 0 0 0 0 1 -1