118004 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 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 6 25 3 7 14 4 15 16 5 17 18 6 19 20 21 22 8 23 24 9 10 11 26 12 27 13 28 13 29 30 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 3 7 14 3 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 6.3301 5.4641 5.4641 6.3301 7.1962 7.1962 4.5981 3.732 3.732 2.866 2.866 2 2 5.4641 5.252 4.8535 6.7287 5.9316 7.8067 7.4082 7.4082 7.8067 4.1996 4.9966 6.3301 4.269 2.866 2.866 1.4631 1.4631 -0.69 -0.19 0.81 1.31 0.81 -0.19 -0.69 -0.19 0.81 -0.69 1.31 -0.19 0.81 -0.81 1.3926 0.7023 1.785 1.785 0.7023 1.3926 -0.7726 -0.0823 -1.165 -1.165 -1.31 1.12 -1.31 1.93 -0.5 1.12 3 8 8 8 8 8 8 2 8 8 9 10 11 12 7 9 10 11 12 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 138 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 00000371E07200000000000000000000000000000000000000003C4000000000000000010000001C00100000000C28C11804300082C000008002204200000200002000000888800800880820228091118420002090008888071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-benzylpiperidine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(phenylmethyl)piperidine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-benzylpiperidine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(phenylmethyl)piperidine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-benzylpiperidine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H17N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-3,6-7,12-13H,4-5,8-10H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ITXCORRITGNIHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 175.1361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H17N Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 175.27008 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCNC(C1)CC2=CC=CC=C2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCNC(C1)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 12 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 175.1361 13 1 0 1 0 0 0 0 1 1