638024 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 19 19 20 21 21 10 13 21 15 21 8 9 10 6 7 22 23 8 24 25 9 26 27 28 29 30 31 11 12 32 17 33 15 16 16 18 19 20 34 18 35 37 20 36 38 39 40 2 1 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 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 11 10 32 12 33 17 2 1 17 12 35 18 37 14 2 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 4.5981 11.6065 11.6065 3.732 2 2 2.866 2.866 3.732 4.5981 5.4641 6.3301 10.6603 8.9282 10.6603 9.7942 7.1962 8.0622 8.9282 9.7942 12.1901 1.3894 1.788 1.788 1.3894 2.4675 3.2646 3.2646 2.4675 3.9441 4.3426 5.4641 6.3301 9.7942 7.1962 8.3913 8.0622 9.7942 12.651 12.651 1.5 0.3047 -1.3047 0 -1 -0 -1.5 0.5 -1 0.5 0 0.5 0 0 -1 0.5 0 0.5 -1 -1.5 -0.5 -0.8923 -1.5826 0.5826 -0.1077 -1.975 -1.975 0.9749 0.9749 -1.5826 -0.8923 -0.62 1.12 1.12 -0.62 -1.31 1.12 -2.12 -0.9147 -0.0853 8 8 8 8 8 8 13 13 14 14 15 19 15 16 16 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 412 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 00000371E07A30000000000000000000000000000001200000003C4000000000000048010000001E00000000000C04C19807300E830004008802215210008208002020000888000E88C81D262284B11AA4302224C6118EA98790C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,4<I>E</I>)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MXXWOMGUGJBKIW-YPCIICBESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.13649347 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H19NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.13649347 21 0 0 0 2 2 0 0 1 -1