70129583 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 8 7 7 7 6 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 15 9 11 38 15 19 45 17 20 6 7 9 26 8 27 28 10 29 30 12 13 31 32 33 11 34 35 36 37 14 39 40 15 41 42 16 17 18 43 44 20 46 21 22 47 23 48 24 49 25 50 25 51 52 2 1 1 1 1 1 1 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 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 6 7 9 26 3 1 8 6 12 13 31 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 5.4641 8.9282 4.5981 8.9282 8.0622 7.1962 8.9282 7.1962 8.0622 9.7942 9.7942 8.0622 6.3301 8.0622 5.4641 7.1962 8.9282 7.1962 3.732 8.0622 2.866 3.732 2 2.866 2 8.0622 6.5856 6.9841 9.3267 8.5297 6.6592 7.4516 7.8501 10.4048 10.0063 10.0063 10.4048 8.9282 8.2742 8.6728 6.7287 5.9316 6.6592 9.4651 4.5981 6.6592 8.0622 2.866 4.269 1.4631 2.866 1.4631 -0.94 -2.94 0.56 3.06 -1.44 -0.94 -0.94 0.06 -2.44 -1.44 -2.44 0.56 0.56 1.56 0.06 2.06 2.06 3.06 0.06 3.56 0.56 -0.94 0.06 -1.44 -0.94 -0.82 -0.8323 -1.5226 -0.4651 -0.4651 -0.25 -2.3323 -3.0226 -1.5477 -0.8574 -3.0226 -2.3323 -3.56 -0.0226 0.6677 1.035 1.035 1.75 1.75 1.18 3.37 4.18 1.18 -1.25 0.37 -2.06 -1.25 8 8 3 3 8 8 8 8 8 8 8 8 8 8 4 4 5 8 14 14 16 18 19 19 21 22 23 24 17 20 6 12 16 17 18 20 21 22 23 24 25 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 395 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C588000000000000001C000001E00100000000D08C19A043CC092C81000A8023577540082802031022008D8A13864980820F2C09191842008609400C8C8071888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-phenyl-3-(3-piperidylmethyl)-4-(3-pyridyl)butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-phenyl-3-(3-piperidinylmethyl)-4-(3-pyridinyl)butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-phenyl-3-(piperidin-3-ylmethyl)-4-pyridin-3-ylbutanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-phenyl-3-(piperidin-3-ylmethyl)-4-pyridin-3-ylbutanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-phenyl-3-(piperidin-3-ylmethyl)-4-pyridin-3-yl-butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-phenyl-3-(3-piperidylmethyl)-4-(3-pyridyl)butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H27N3O/c25-21(24-20-8-2-1-3-9-20)14-19(12-17-6-4-10-22-15-17)13-18-7-5-11-23-16-18/h1-4,6,8-10,15,18-19,23H,5,7,11-14,16H2,(H,24,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MILZVYUMGKNDTR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.215412493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H27N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC(CNC1)CC(CC2=CN=CC=C2)CC(=O)NC3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC(CNC1)CC(CC2=CN=CC=C2)CC(=O)NC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.215412493 25 2 0 2 0 0 0 0 1 -1