N-cyclooctyl-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 720481
• Molecular Formular: C29H41N3O4
• Molecular Mass: 495.65354
• Monoisotopic Mass: 495.30970681
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C(=O)NC2CCCCCCC2)c(=O)cc(n1CCN1CCOCC1)C
• InChI: InChI=1S/C29H41N3O4/c1-22-10-12-25(13-11-22)36-21-26-28(29(34)30-24-8-6-4-3-5-7-9-24)27(33)20-23(2)32(26)15-14-31-16-18-35-19-17-31/h10-13,20,24H,3-9,14-19,21H2,1-2H3,(H,30,34)
• InChIKey: QLAVSFYOVNYEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclooctyl-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxopyridine-3-carboxamide
• Synonyms: N-cyclooctyl-6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.229901
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7848313
• LogD (pH = 7.4): 4.339558
• Log P: 4.3541365
• Molar Refractivity: 145.4971 cm^3
• Polarizability: 55.251003 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.84
• LOG S: -4.55
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 8