N3-cyclooctyl-N5-[1-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 760352
• Molecular Formular: C26H34FN3O4
• Molecular Mass: 471.5642632
• Monoisotopic Mass: 471.2533348
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: COCCn1cc(C(=O)NC(c2ccc(cc2)F)C)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H34FN3O4/c1-18(19-10-12-20(27)13-11-19)28-25(32)22-16-30(14-15-34-2)17-23(24(22)31)26(33)29-21-8-6-4-3-5-7-9-21/h10-13,16-18,21H,3-9,14-15H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: XPIMLTSZDTYCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-N5-[1-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-N5-[1-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-N'-[1-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.415811
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5899346
• LogD (pH = 7.4): 3.5899348
• Log P: 3.589935
• Molar Refractivity: 129.005 cm^3
• Polarizability: 49.223263 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -7.13
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7