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

• ChemBase ID: 362647
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O3/c32-25-23(26(33)29-21-11-4-2-1-3-5-12-21)18-31(17-15-20-10-8-9-16-28-20)19-24(25)27(34)30-22-13-6-7-14-22/h8-10,16,18-19,21-22H,1-7,11-15,17H2,(H,29,33)(H,30,34)
• InChIKey: PZEALRNHYLUQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.776555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5007167
• LogD (pH = 7.4): 3.5327227
• Log P: 3.5331478
• Molar Refractivity: 131.7598 cm^3
• Polarizability: 50.827274 Å^3
• Polar Surface Area: 91.4 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: 2.55
• LOG S: -7.59
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7