5-(4-cyclopentylpiperazine-1-carbonyl)-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 688630
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H32N4O3/c1-26-24(31)21-17-27(12-11-19-7-3-2-4-8-19)18-22(23(21)30)25(32)29-15-13-28(14-16-29)20-9-5-6-10-20/h2-4,7-8,17-18,20H,5-6,9-16H2,1H3,(H,26,31)
• InChIKey: YBTGKXCPEZFZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclopentylpiperazine-1-carbonyl)-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(4-cyclopentylpiperazine-1-carbonyl)-N-methyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• Synonyms: 5-[(4-cyclopentyl-1-piperazinyl)carbonyl]-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.366921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2747962
• LogD (pH = 7.4): 1.8354092
• Log P: 2.1033845
• Molar Refractivity: 125.2251 cm^3
• Polarizability: 47.726486 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -4.71
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 6