1.0 2016-09-30 22:43:20 UTC 2020-04-22 15:07:23 UTC BMDB0001267 BMDB01267 4-Oxo-4-(3-pyridyl)-butanamide 4-(3-Pyridyl)-4-oxobutyramide POBAM 4-oxo-4-(Pyridin-3-yl)butanimidate C9H10N2O2 178.1879 178.074227574 4-oxo-4-(pyridin-3-yl)butanamide 4-oxo-4-(3-pyridyl)-butanamide NC(=O)CCC(=O)C1=CN=CC=C1 InChI=1S/C9H10N2O2/c10-9(13)4-3-8(12)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H2,10,13) DJEKVKGYYASXCW-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 Fatty amides Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Primary carboxylic acid amides Pyridines and derivatives Aromatic heteromonocyclic compound Aryl alkyl ketone Azacycle Carboxamide group Carboxylic acid derivative Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Primary carboxylic acid amide Pyridine Aromatic heteromonocyclic compounds a small molecule Solid logp -0.45 ALOGPS logs -1.19 ALOGPS logp -0.67 ChemAxon pka_strongest_acidic 14.5 ChemAxon pka_strongest_basic 3.81 ChemAxon iupac 4-oxo-4-(pyridin-3-yl)butanamide ChemAxon average_mass 178.1879 ChemAxon mono_mass 178.074227574 ChemAxon smiles NC(=O)CCC(=O)C1=CN=CC=C1 ChemAxon formula C9H10N2O2 ChemAxon inchi InChI=1S/C9H10N2O2/c10-9(13)4-3-8(12)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H2,10,13) ChemAxon inchikey DJEKVKGYYASXCW-UHFFFAOYSA-N ChemAxon polar_surface_area 73.05 ChemAxon refractivity 47.02 ChemAxon polarizability 17.93 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::MsIr 1174 Specdb::MsIr 1175 Specdb::MsIr 1176 Specdb::MsMs 314245 Specdb::MsMs 314246 Specdb::MsMs 314247 Specdb::MsMs 359971 Specdb::MsMs 359972 Specdb::MsMs 359973 Specdb::MsMs 3037970 Specdb::MsMs 3037971 Specdb::MsMs 3037972 Specdb::MsMs 3105959 Specdb::MsMs 3105960 Specdb::MsMs 3105961 Specdb::CMs 21699 Specdb::CMs 162555 Specdb::NmrOneD 9042 Specdb::NmrOneD 9043 Specdb::NmrOneD 9044 Specdb::NmrOneD 9045 Specdb::NmrOneD 9046 Specdb::NmrOneD 9047 Specdb::NmrOneD 9048 Specdb::NmrOneD 9049 Specdb::NmrOneD 9050 Specdb::NmrOneD 9051 Specdb::NmrOneD 9052 Specdb::NmrOneD 9053 Specdb::NmrOneD 9054 Specdb::NmrOneD 9055 Specdb::NmrOneD 9056 Specdb::NmrOneD 9057 Specdb::NmrOneD 9058 Specdb::NmrOneD 9059 Specdb::NmrOneD 9060 Specdb::NmrOneD 9061 422 435 FDB022521 166502 6122