N-cyclooctyl-4-oxo-5-(piperidine-1-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 317341
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)N1CCCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O3/c32-25-23(26(33)29-22-12-5-2-1-3-6-13-22)19-30(18-14-21-11-7-8-15-28-21)20-24(25)27(34)31-16-9-4-10-17-31/h7-8,11,15,19-20,22H,1-6,9-10,12-14,16-18H2,(H,29,33)
• InChIKey: KGZMAAKBQWHNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-4-oxo-5-(piperidine-1-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclooctyl-4-oxo-5-(piperidine-1-carbonyl)-1-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: N-cyclooctyl-4-oxo-5-(1-piperidinylcarbonyl)-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.220057
• LogD (pH = 7.4): 3.252063
• Log P: 3.2524881
• Molar Refractivity: 132.3853 cm^3
• Polarizability: 50.827274 Å^3
• Polar Surface Area: 82.61 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: 1.96
• LOG S: -6.79
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6