N3-cyclooctyl-N5-(2-methylpropyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 440012
• Molecular Formular: C26H36N4O3
• Molecular Mass: 452.58904
• Monoisotopic Mass: 452.27874103
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCC(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CC(CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C26H36N4O3/c1-19(2)16-28-25(32)22-17-30(15-13-20-10-8-9-14-27-20)18-23(24(22)31)26(33)29-21-11-6-4-3-5-7-12-21/h8-10,14,17-19,21H,3-7,11-13,15-16H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: RNVIQQAZCNEAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-N5-(2-methylpropyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-N5-(2-methylpropyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-N'-isobutyl-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.872141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3903182
• LogD (pH = 7.4): 3.4223242
• Log P: 3.422749
• Molar Refractivity: 129.0908 cm^3
• Polarizability: 49.713337 Å^3
• Polar Surface Area: 91.4 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: 2.53
• LOG S: -7.22
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7