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

• ChemBase ID: 499697
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H38N4O3/c1-21-12-17-32(18-13-21)28(35)25-20-31(16-14-22-9-7-8-15-29-22)19-24(26(25)33)27(34)30-23-10-5-3-2-4-6-11-23/h7-9,15,19-21,23H,2-6,10-14,16-18H2,1H3,(H,30,34)
• InChIKey: XWJUNCXAFKWRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.507076
• LogD (pH = 7.4): 3.5390823
• Log P: 3.5395072
• Molar Refractivity: 136.9339 cm^3
• Polarizability: 52.667522 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: 2.48
• LOG S: -7.12
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6