3560944 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 35 8 8 8 8 7 7 7 6 6 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 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 28 28 28 26 14 21 22 25 28 27 55 12 13 15 14 16 40 17 19 20 10 11 14 29 12 30 31 13 32 33 34 35 36 37 18 38 39 17 41 42 43 44 23 24 21 45 46 22 47 48 49 50 51 52 25 53 26 54 27 27 56 57 58 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 10.6603 4.5981 2 7.1962 8.9282 8.0622 5.4641 3.732 6.3301 6.3301 7.1962 7.1962 8.0622 5.4641 8.9282 4.5981 4.5981 8.9282 3.732 2.866 2.866 2 8.0622 9.7942 8.0622 9.7942 8.9282 6.3301 5.7932 6.1181 5.7196 6.7976 7.5947 7.5947 6.7976 8.2742 8.6728 9.1403 9.5388 6.001 4.386 3.9875 4.8101 5.2087 3.9441 4.3426 3.2646 2.4675 2.4675 3.2646 1.788 1.3894 7.5252 10.3312 9.4651 6.0201 5.7932 6.6401 4.095 -0.405 -4.905 4.095 5.095 0.595 -1.905 -3.905 -0.405 0.595 -0.905 1.095 -0.405 -0.905 1.095 -2.405 -3.405 2.095 -4.905 -3.405 -5.405 -3.905 2.595 2.595 3.595 3.595 4.095 3.595 -0.095 1.1776 0.4873 -1.38 -1.38 1.57 1.57 -0.9876 -0.2973 0.5124 1.2027 -2.215 -1.8224 -2.5127 -3.9876 -3.2973 -5.4876 -4.7973 -2.93 -2.93 -5.88 -5.88 -3.3224 -4.0127 2.285 2.285 5.405 4.1319 3.285 3.0581 8 8 8 8 8 8 18 18 23 24 25 26 23 24 25 26 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 484 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B38000010000000000000000000000000000000003C5880000000000000010000001E0050080001AD04E19806320683C006008802215210008208002020040088810E8CA80F663286B11B97702B64D6119BBA17B4D0120E20000110800044004000022100008800000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(3-bromo-4-hydroxy-5-methoxy-phenyl)methyl]-N-(2-morpholinoethyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N-[2-(4-morpholinyl)ethyl]-4-piperidinecarboxamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)methyl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-bromo-4-hydroxy-5-methoxy-benzyl)-N-(2-morpholinoethyl)isonipecotamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H30BrN3O4/c1-27-18-13-15(12-17(21)19(18)25)14-24-5-2-16(3-6-24)20(26)22-4-7-23-8-10-28-11-9-23/h12-13,16,25H,2-11,14H2,1H3,(H,22,26) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NILMVMRUXAUMSY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 455.141969 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H30BrN3O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 456.3739 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C(=CC(=C1)CN2CCC(CC2)C(=O)NCCN3CCOCC3)Br)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C(=CC(=C1)CN2CCC(CC2)C(=O)NCCN3CCOCC3)Br)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 74.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 455.141969 28 0 0 0 0 0 0 0 1 6