N-(butan-2-yl)-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 687901
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N1CCCCC1
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-3-15(2)22-20(26)17-13-24(16-9-5-6-10-16)14-18(19(17)25)21(27)23-11-7-4-8-12-23/h13-16H,3-12H2,1-2H3,(H,22,26)
• InChIKey: HIAMNNDSFWFFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-(sec-butyl)pyridine-3-carboxamide
• Synonyms: N-(sec-butyl)-1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.383395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3894012
• LogD (pH = 7.4): 2.3894022
• Log P: 2.3894022
• Molar Refractivity: 105.6408 cm^3
• Polarizability: 40.373936 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -5.31
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4