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

• ChemBase ID: 542966
• Molecular Formular: C25H39N3O5
• Molecular Mass: 461.59426
• Monoisotopic Mass: 461.28897136
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(O)CCCCC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(O)CCCCC2)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C25H39N3O5/c1-33-15-14-28-16-20(23(30)26-18-25(32)12-8-5-9-13-25)22(29)21(17-28)24(31)27-19-10-6-3-2-4-7-11-19/h16-17,19,32H,2-15,18H2,1H3,(H,26,30)(H,27,31)
• InChIKey: LHFCTWMWIQADEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270044
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3391216
• LogD (pH = 7.4): 2.3391223
• Log P: 2.3391223
• Molar Refractivity: 126.9533 cm^3
• Polarizability: 49.074654 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.72
• LOG S: -6.58
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 7