1-(cyclohexylmethyl)-N5-[2-(4-methoxyphenyl)ethyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 321171
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCCc1ccc(cc1)OC)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C
• InChI: InChI=1S/C25H33N3O4/c1-27(2)25(31)22-17-28(15-19-7-5-4-6-8-19)16-21(23(22)29)24(30)26-14-13-18-9-11-20(32-3)12-10-18/h9-12,16-17,19H,4-8,13-15H2,1-3H3,(H,26,30)
• InChIKey: MOKJZKBANXLKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N5-[2-(4-methoxyphenyl)ethyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N5-[2-(4-methoxyphenyl)ethyl]-N3,N3-dimethyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-(cyclohexylmethyl)-N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8581748
• LogD (pH = 7.4): 2.858175
• Log P: 2.858175
• Molar Refractivity: 124.97 cm^3
• Polarizability: 47.68389 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -5.92
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7