N3-benzyl-1-cyclopentyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 402971
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NCc1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H25N3O3/c1-2-22-20(26)17-13-24(16-10-6-7-11-16)14-18(19(17)25)21(27)23-12-15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,2,6-7,10-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: LSYFGOFPTAOPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-1-cyclopentyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-1-cyclopentyl-N5-ethyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-1-cyclopentyl-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1007354
• LogD (pH = 7.4): 2.1007357
• Log P: 2.1007357
• Molar Refractivity: 104.2719 cm^3
• Polarizability: 39.638306 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -6.11
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5