N3-tert-butyl-1-cyclohexyl-N5-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 648086
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCc1ccc(cc1)OC)C(=O)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C26H35N3O4/c1-26(2,3)28-25(32)22-17-29(19-8-6-5-7-9-19)16-21(23(22)30)24(31)27-15-14-18-10-12-20(33-4)13-11-18/h10-13,16-17,19H,5-9,14-15H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: VSPNXHYKWORGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.956703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3734455
• LogD (pH = 7.4): 3.373446
• Log P: 3.373446
• Molar Refractivity: 129.1481 cm^3
• Polarizability: 49.5235 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -7.48
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7