75994 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 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 3 4 7 5 6 24 5 14 15 6 16 17 18 19 20 21 8 22 23 9 10 11 25 12 26 13 27 13 28 29 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 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 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 3.732 2.866 3.732 2 2.866 2 3.1215 3.52 5.6762 6.0747 3.52 3.1215 6.0747 5.6762 4.8101 5.2087 4.5981 2.866 4.269 1.4631 2.866 1.4631 0.19 2.19 0.69 0.69 1.69 1.69 -0.81 -1.31 -0.81 -2.31 -1.31 -2.81 -2.31 0.7977 0.1074 0.1074 0.7977 2.2726 1.5823 1.5823 2.2726 -1.3926 -0.7023 2.81 -0.19 -2.62 -1 -3.43 -2.62 8 8 8 8 8 8 8 8 9 10 11 12 9 10 11 12 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 135 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07300000000000000000000000000000000000000003C4000000000000000010000001C00100000000C00C11804300083C000008002204200008200002000000888800804880860228091119420086090008888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-benzylpiperazine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(phenylmethyl)piperazine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-benzylpiperazine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(phenylmethyl)piperazine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-benzylpiperazine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IQXXEPZFOOTTBA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 176.131349 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H16N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 176.25814 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CN(CCN1)CC2=CC=CC=C2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CN(CCN1)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 15.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 176.131349 13 0 0 0 0 0 0 0 1 1