5-(2-ethylpiperidine-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 638217
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C21H33N3O3/c1-6-16-9-7-8-10-24(16)21(27)18-13-23(11-14(2)3)12-17(19(18)25)20(26)22-15(4)5/h12-16H,6-11H2,1-5H3,(H,22,26)
• InChIKey: AROQJTSZKFPNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethylpiperidine-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(2-ethylpiperidine-1-carbonyl)-N-isopropyl-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• Synonyms: 5-[(2-ethyl-1-piperidinyl)carbonyl]-1-isobutyl-N-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.695577
• LogD (pH = 7.4): 2.6955783
• Log P: 2.6955783
• Molar Refractivity: 107.3906 cm^3
• Polarizability: 41.097874 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: 1.56
• LOG S: -4.81
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3