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

• ChemBase ID: 670853
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)OC)C1CCCC1
• InChI: InChI=1S/C22H27N3O4/c1-3-23-21(27)18-13-25(16-6-4-5-7-16)14-19(20(18)26)22(28)24-12-15-8-10-17(29-2)11-9-15/h8-11,13-14,16H,3-7,12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: PFKYGPXEWOKXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.811204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9430641
• LogD (pH = 7.4): 1.9430643
• Log P: 1.9430643
• Molar Refractivity: 110.7351 cm^3
• Polarizability: 42.16645 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -5.88
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 5