1.0 2016-09-30 22:39:45 UTC 2020-04-22 15:06:17 UTC BMDB0001004 BMDB01004 Oxoamide gamma-(3-Pyridyl)-gamma-oxo-N-methylbutyramide 4-(3-Pyridyl)-4-oxo-N-methylbutyramide 4-oxo-4-(3-Pyridyl)-N-methylbutanamide N-Methyl-gamma-oxo-3-pyridinebutanamide N-Methyl-4-oxo-4-(pyridin-3-yl)butanimidate Oxoamide C10H12N2O2 192.2145 192.089877638 N-methyl-4-oxo-4-(pyridin-3-yl)butanamide N-methyl-4-oxo-4-(pyridin-3-yl)butanamide 713-05-3 CNC(=O)CCC(=O)C1=CN=CC=C1 InChI=1S/C10H12N2O2/c1-11-10(14)5-4-9(13)8-3-2-6-12-7-8/h2-3,6-7H,4-5H2,1H3,(H,11,14) WOOSCPWOYYLIHS-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Pyridines and derivatives Secondary carboxylic acid amides Aromatic heteromonocyclic compound Aryl alkyl ketone Azacycle Carboxamide group Carboxylic acid derivative Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative N-acyl-amine Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pyridine Secondary carboxylic acid amide Aromatic heteromonocyclic compounds a small molecule Solid logp -0.69 LI,NY & GORROD,JW (1992) logp 0.01 ALOGPS logs -1.75 ALOGPS logp -0.45 ChemAxon pka_strongest_acidic 14.41 ChemAxon pka_strongest_basic 3.81 ChemAxon iupac N-methyl-4-oxo-4-(pyridin-3-yl)butanamide ChemAxon average_mass 192.2145 ChemAxon mono_mass 192.089877638 ChemAxon smiles CNC(=O)CCC(=O)C1=CN=CC=C1 ChemAxon formula C10H12N2O2 ChemAxon inchi InChI=1S/C10H12N2O2/c1-11-10(14)5-4-9(13)8-3-2-6-12-7-8/h2-3,6-7H,4-5H2,1H3,(H,11,14) ChemAxon inchikey WOOSCPWOYYLIHS-UHFFFAOYSA-N ChemAxon polar_surface_area 59.06 ChemAxon refractivity 51.92 ChemAxon polarizability 19.71 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 291511 Specdb::MsMs 291512 Specdb::MsMs 291513 Specdb::MsMs 331441 Specdb::MsMs 331442 Specdb::MsMs 331443 Specdb::MsMs 2826226 Specdb::MsMs 2826227 Specdb::MsMs 2826228 Specdb::MsMs 2855386 Specdb::MsMs 2855387 Specdb::MsMs 2855388 Specdb::MsIr 1028 Specdb::MsIr 1029 Specdb::MsIr 1030 Specdb::CMs 11562 Specdb::CMs 157759 Specdb::NmrOneD 21102 Specdb::NmrOneD 21103 Specdb::NmrOneD 21104 Specdb::NmrOneD 21105 Specdb::NmrOneD 21106 Specdb::NmrOneD 21107 Specdb::NmrOneD 21108 Specdb::NmrOneD 21109 Specdb::NmrOneD 21110 Specdb::NmrOneD 21111 Specdb::NmrOneD 21112 Specdb::NmrOneD 21113 Specdb::NmrOneD 21114 Specdb::NmrOneD 21115 Specdb::NmrOneD 21116 Specdb::NmrOneD 21117 Specdb::NmrOneD 21118 Specdb::NmrOneD 21119 Specdb::NmrOneD 21120 Specdb::NmrOneD 21121 FDB022363 436 423 166504 5934