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

• ChemBase ID: 426649
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NC1CCCCC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-2-23-21(27)18-14-25(13-16-9-5-3-6-10-16)15-19(20(18)26)22(28)24-17-11-7-4-8-12-17/h3,5-6,9-10,14-15,17H,2,4,7-8,11-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: XGAUIZHDSUSTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.12
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.45

JChem

• Molar Refractivity: 108.8729 cm^3
• Polarizability: 41.477985 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.0111265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5453038
• LogD (pH = 7.4): 2.5453043
• Log P: 2.5453043