5011 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 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 4 5 8 6 7 25 8 10 6 17 18 7 19 20 21 22 23 24 9 12 26 11 13 12 14 27 15 28 16 29 16 30 31 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 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 6.3981 8.1301 4.666 6.3981 7.2641 7.2641 8.1301 5.5321 5.5321 3.8 3.8 4.666 2.9061 2.9061 2 2 5.7875 6.186 7.6626 6.8656 6.8656 7.6626 8.7407 8.3422 8.6671 6.069 4.666 2.9132 2.9132 1.4643 1.4643 -0.2673 -1.2673 -0.2673 -1.2673 0.2327 -1.7673 -0.2673 0.2327 1.2327 0.2327 1.2327 1.7327 -0.302 1.7673 0.2119 1.2535 -1.1597 -1.8499 0.7076 0.7076 -2.2423 -2.2423 -0.375 0.3153 -1.5773 1.5427 2.3527 -0.922 2.3873 -0.1002 1.5656 8 8 8 8 8 8 8 8 8 8 8 3 3 8 9 10 10 11 11 13 14 15 8 10 9 12 11 13 12 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 225 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07300000000000000000000000000000000000000003C5880000000000000B1F000001C00100000000C08C11E0431F0F3C81000A003266264008280292102200998A03864988860E2C09991942008689002C8C8271080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-piperazin-1-ylquinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-piperazinyl)quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-piperazin-1-ylquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-piperazin-1-ylquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-piperazin-1-ylquinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-piperazinoquinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XRXDAJYKGWNHTQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.126597491 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H15N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=NC3=CC=CC=C3C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=NC3=CC=CC=C3C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.126597491 16 0 0 0 0 0 0 0 1 -1