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

• ChemBase ID: 536668
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N[C@@H](c1ccc(cc1)OC)C
• InChI: InChI=1S/C25H33N3O4/c1-4-26-24(30)21-15-28(14-18-8-6-5-7-9-18)16-22(23(21)29)25(31)27-17(2)19-10-12-20(32-3)13-11-19/h10-13,15-18H,4-9,14H2,1-3H3,(H,26,30)(H,27,31)/t17-/m1/s1
• InChIKey: CYCQHQJMMNLWER-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1192205
• LogD (pH = 7.4): 3.1192207
• Log P: 3.1192207
• Molar Refractivity: 124.4857 cm^3
• Polarizability: 47.68145 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: 2.7
• LOG S: -6.6
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6