1-cyclopentyl-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 372967
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccccc1O)C1CCCC1)C
• InChI: InChI=1S/C27H36N4O4/c1-19(2)11-12-28-26(34)21-17-31(20-7-3-4-8-20)18-22(25(21)33)27(35)30-15-13-29(14-16-30)23-9-5-6-10-24(23)32/h5-6,9-10,17-20,32H,3-4,7-8,11-16H2,1-2H3,(H,28,34)
• InChIKey: ARXKZTDCILIVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-N-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• Synonyms: 1-cyclopentyl-5-{[4-(2-hydroxyphenyl)-1-piperazinyl]carbonyl}-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198192
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.288415
• LogD (pH = 7.4): 3.2880313
• Log P: 3.2887232
• Molar Refractivity: 136.7591 cm^3
• Polarizability: 51.715675 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -7.72
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 6