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

• ChemBase ID: 671534
• Molecular Formular: C27H37N3O4
• Molecular Mass: 467.60038
• Monoisotopic Mass: 467.27840668
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NC1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C(=O)NC2CCCCC2)c(=O)cc(n1CCN1CCOCC1)C
• InChI: InChI=1S/C27H37N3O4/c1-20-8-10-23(11-9-20)34-19-24-26(27(32)28-22-6-4-3-5-7-22)25(31)18-21(2)30(24)13-12-29-14-16-33-17-15-29/h8-11,18,22H,3-7,12-17,19H2,1-2H3,(H,28,32)
• InChIKey: MMZARFZBJUWAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169131
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.895694
• LogD (pH = 7.4): 3.4504206
• Log P: 3.4649992
• Molar Refractivity: 136.2951 cm^3
• Polarizability: 51.568825 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: 2.73
• LOG S: -3.98
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 8