736807 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 8 8 7 7 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 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 15 15 15 16 16 17 17 17 18 11 15 11 8 9 10 14 18 6 7 11 19 8 20 21 9 22 23 24 25 26 27 12 28 29 13 14 16 30 31 17 32 33 18 34 35 36 37 38 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 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 5.4641 3.732 4.5981 2.866 4.5981 3.732 5.4641 3.732 5.4641 4.5981 4.5981 3.732 2.866 3.732 5.4641 2 6.3301 2 5.135 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 4.8101 5.2087 2.866 4.269 5.252 4.8535 1.4631 6.6401 6.8671 6.0201 1.4631 2.5 2.5 -1 -4 1 0.5 0.5 -0.5 -0.5 -2 2 -2.5 -2 -3.5 3.5 -2.5 4 -3.5 1.31 1.0826 0.3923 0.3923 1.0826 -0.3923 -1.0826 -1.0826 -0.3923 -2.5826 -1.8923 -1.38 -3.81 4.0826 3.3923 -2.19 3.4631 4.31 4.5369 -3.81 8 8 8 8 8 8 4 4 12 12 13 16 14 18 13 14 16 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 263 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07330000000000000000000000000000000000000002C5800000000000000018000001E00000000000D00E19A063E8893081400A80230F74C0082802031022008D8213864980820F2C0D191862008648000C8C8063400000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 1-(3-pyridylmethyl)piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-pyridinylmethyl)-4-piperidinecarboxylic acid ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 1-(pyridin-3-ylmethyl)piperidine-4-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 1-(pyridin-3-ylmethyl)piperidine-4-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-pyridylmethyl)isonipecotic acid ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H20N2O2/c1-2-18-14(17)13-5-8-16(9-6-13)11-12-4-3-7-15-10-12/h3-4,7,10,13H,2,5-6,8-9,11H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FUYCJXSMOQDUFB-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 2011.09.13 248.152478 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H20N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 248.3208 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C1CCN(CC1)CC2=CN=CC=C2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C1CCN(CC1)CC2=CN=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 42.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 248.152478 18 0 0 0 0 0 0 0 1 1