60159448 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 8 8 7 7 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 27 27 27 12 19 27 8 9 12 10 11 13 6 15 18 7 22 10 28 29 11 30 31 32 33 34 35 14 16 17 15 36 37 38 39 19 40 20 41 22 23 21 21 42 43 24 25 44 26 45 26 46 47 48 49 50 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 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 5.6103 11.792 7.2566 9.2136 4.6783 5.2619 4.6783 7.9244 7.5673 8.903 8.5458 6.2781 10.1921 5.9674 4.9889 10.5028 10.86 3.732 11.4813 11.8385 12.1491 3.732 2.866 2.866 2 2 12.7705 7.3981 8.1557 7.5467 6.9534 8.9235 9.5168 9.0721 8.3145 5.988 6.5812 4.9684 4.3751 10.0887 10.6674 12.2525 12.7558 2.866 2.866 1.4631 1.4631 12.8983 13.3771 12.6426 1.1311 3.319 0.593 1.0055 -1.7204 -2.5252 -3.3299 -0.1513 1.5436 0.055 1.7498 0.3868 1.2117 -0.5637 -0.7699 2.1622 0.4674 -2.0252 2.3684 0.6736 1.6241 -3.0252 -1.5252 -3.5252 -2.0252 -3.0252 3.5252 -0.4789 -0.7265 2.1632 1.6309 -0.5647 -0.0324 2.0774 2.325 -1.1834 -0.6511 -0.1503 -0.6826 2.6237 -0.1219 0.2121 1.752 -0.9052 -4.1452 -1.7152 -3.3352 2.9185 3.653 4.1318 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 13 13 16 17 18 18 19 20 22 23 24 25 6 18 7 22 16 17 19 20 22 23 21 21 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C608000000000005801F400001E0008000000080CC1960632C6B3080400AA0125725400820C0421B20018D8213E7C980C66AAC4F19B94302866C619C8E8079050030000000002000000200000000400000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-benzotriazolyl)-1-[4-(3-methoxyphenyl)-1-piperazinyl]-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-1-[4-(3-methoxyphenyl)piperazino]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N5O2/c1-27-17-6-4-5-16(15-17)23-11-13-24(14-12-23)20(26)9-10-25-19-8-3-2-7-18(19)21-22-25/h2-8,15H,9-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UCDPFZDIBUKORJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.18517499 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCN3C4=CC=CC=C4N=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCN3C4=CC=CC=C4N=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.18517499 27 0 0 0 0 0 0 0 1 -1