N3-benzyl-N5-(butan-2-yl)-1-cyclopentyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 770396
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1ccccc1)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CCCC1)C
• InChI: InChI=1S/C23H29N3O3/c1-3-16(2)25-23(29)20-15-26(18-11-7-8-12-18)14-19(21(20)27)22(28)24-13-17-9-5-4-6-10-17/h4-6,9-10,14-16,18H,3,7-8,11-13H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: CNPRFWBMOJRVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N5-(butan-2-yl)-1-cyclopentyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-1-cyclopentyl-4-oxo-N5-(sec-butyl)pyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-N'-(sec-butyl)-1-cyclopentyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.951392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0398326
• LogD (pH = 7.4): 3.039833
• Log P: 3.039833
• Molar Refractivity: 113.2147 cm^3
• Polarizability: 43.318363 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -6.78
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6