200601 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 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 6 7 3 5 8 4 21 22 25 26 6 23 24 27 28 9 29 30 10 31 32 11 13 12 14 15 33 16 34 17 35 18 36 19 37 20 38 19 39 20 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 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 4.5981 4.5981 5.4641 5.4641 3.732 3.732 4.5981 4.5981 5.4641 3.732 5.4641 3.732 6.3301 2.866 6.3301 2.866 7.1962 2 7.1962 2 6.0747 5.6762 3.52 3.1215 6.0747 5.6762 3.52 3.1215 4.386 3.9875 4.8101 5.2087 4.9272 4.269 6.3301 2.866 6.3301 2.866 7.7331 1.4631 7.7331 1.4631 1 -1 -0.5 0.5 -0.5 0.5 2 -2 2.5 -2.5 3.5 -3.5 2 -2 4 -4 2.5 -2.5 3.5 -3.5 -0.3923 -1.0826 -1.0826 -0.3923 0.3923 1.0826 1.0826 0.3923 2.5826 1.8923 -2.5826 -1.8923 3.81 -3.81 1.38 -1.38 4.62 -4.62 2.19 -2.19 3.81 -3.81 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 13 14 15 16 17 18 11 13 12 14 15 16 17 18 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 231 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B00000000000000000000000000000000000000003C6080000000000000014000001C00000000000C00C118043000830000008002204200008200002000000888000804880860228091119420086080008888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dibenzylpiperazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-bis(phenylmethyl)piperazine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dibenzylpiperazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dibenzylpiperazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-bis(phenylmethyl)piperazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dibenzylpiperazine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H22N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-10H,11-16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YPUGLZQRXQQCSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.178298710 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H22N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.178298710 20 0 0 0 0 0 0 0 1 -1