1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 447933
• Molecular Formular: C22H29N3O3S
• Molecular Mass: 415.54896
• Monoisotopic Mass: 415.1929628
• SMILES: c1(c(=O)c(C(=O)NC(c2sccc2)C)cn(c1)CC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2cccs2)C)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H29N3O3S/c1-15(2)12-24-13-17(21(27)23-16(3)19-8-7-11-29-19)20(26)18(14-24)22(28)25-9-5-4-6-10-25/h7-8,11,13-16H,4-6,9-10,12H2,1-3H3,(H,23,27)
• InChIKey: PEOKRIFUSFZDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-[1-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-N-[1-(2-thienyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.611572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.037027
• LogD (pH = 7.4): 3.0370274
• Log P: 3.0370276
• Molar Refractivity: 115.2017 cm^3
• Polarizability: 43.83304 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -5.69
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5